• Title/Summary/Keyword: X-ray crystal diffraction

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Crystal Structure Analysis of Methyl-3-phenyl-3H-chromeno[4,3-c]isoxazole-3a(4H)-carboxylate

  • Ganapathy, Jagadeesan;Srinivasan, J.;Manickam, Bakthadoss
    • Journal of Integrative Natural Science
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    • v.8 no.3
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    • pp.184-191
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    • 2015
  • The crystal structure of the potential active methyl-3-phenyl-3H-chromeno[4,3-c]isoxazole-3a(4H)-carboxylate ($C_{18}H_{15}NO_4$) has been determined from single crystal X-ray diffraction data. In the title compound crystallizes in the orthorombic space group $P2_12_12_1$ with unit cell dimension $a=9.8320(17){\AA}$, $b=9.9890(18){\AA}$ and $c=15.588(3){\AA}$ [${\alpha}=90^{\circ}$, ${\beta}=90^{\circ}$ and ${\gamma}=90^{\circ}$]. In the structure chromene, isoxazole and carboxylate are almost coplanar each other. All geometrical parameters revelled that chromene ring of pyran ring adopt sofa conformation. The crystal packing is stabilized by intermolecular C-H...O and C-H...N hydrogen bond interaction.

Characterization of Crystal Structure for Nanosized Noble Metal Particles Fabricated by ERC(Evaporation and Rapid Condensation) Method (증기급속응축법 제조 귀금속 나노분말의 결정학적 특성 연구)

  • Yu, Yeon-Tae
    • Korean Journal of Materials Research
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    • v.13 no.5
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    • pp.285-291
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    • 2003
  • The nanosized silver and gold particles are prepared by ERC method in which metal vapors with high temperature is rapidly quenched by coolants such as liquid nitrogen or liquid argon. In order to monitor the crystal structural changes on the internal and the surface of the nanosized noble metal particles, lattice parameter, internal strain and Debye-Waller factor are investigated, and the calculation of X-ray diffraction scattering intensity is performed. The lattice parameters of silver and gold particles agree with those of bulk materials, and crystal internal strain of the metal particles is not changed by rapid cooling. The Debye-Waller factor of gold particles is increased with decreasing particle size because of the surface softening phenomenon of nanosized particles, but the crystal structural change on the surface of the particles is not detected from the comparison the calculated X-ray diffraction profile with the experimental profile on gold particles with the particle size of 4 nm.

Crystal Structure Analysis of N,N'-bis(3-chloro-2-methylsalicylidene)-1,4-butanediamine

  • Sharmila, P.;Rajesh, R.;Venkatesan, R.;Ganapathy, Jagadeesan;Aravindhan, S.
    • Journal of Integrative Natural Science
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    • v.9 no.4
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    • pp.255-260
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    • 2016
  • The crystal structure of the saliciline derivatives N,N'-bis(3-chloro-2-methylsalicylidene)-1,4-butanediamine ($C_{20}H_{22}Cl_2N_2O_2$) has been determined from single crystal X-ray diffraction data. In the title compound crystallizes in the triclinic space group $P{\bar{i}}$ with unit cell dimension $a=4.6085(3){\AA}$, $b=5.9747(3){\AA}$ and $c=5.9747(3){\AA}$ [${\alpha}=83.889(4)^{\circ}$, ${\beta}=86.744(5)^{\circ}$ and ${\gamma}=82.085(5)^{\circ}$]. The title compound is essentially planar conformation. The compound lies across a crystallographic inversion centre and adopts E configurations with respect to the C-N bonds. The crystal packing of the molecules of compound is stabilized through weak O-H...N intra molecular interactions

Crystal Structure Analysis of 4-Chloro-2{[(2-hydroxy-5-methylphenyl)amino]methyl}5-methylphenol

  • Sharmila, P.;Rajesh, R.;Venkatesan, R.;Ganapathy, Jagadeesan;Aravindhan, S.
    • Journal of Integrative Natural Science
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    • v.9 no.4
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    • pp.261-267
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    • 2016
  • The crystal structure of the saliciline derivatives 4-chloro-2{[(2-hydroxy-5-methylphenyl)amino]methyl}5-methylphenol ($C_{15}H_{15}ClNO_2$) has been determined from single crystal X-ray diffraction data. In the title compound crystallizes in the monoclinic space group P21/c with unit cell dimension $a=11.5241(2){\AA}$, $b=8.733(2){\AA}$ and $c=13.649(2){\AA}$ [${\alpha}=90^{\circ}$, ${\beta}=130.876(2)^{\circ}$ and ${\gamma}=90^{\circ}$]. the title compound are essentially planar conformation. The compound lies across a crystallographic inversion centre and adopts E configurations with respect to the C-N bonds. The crystal packing of the molecules of compound is stabilized through weak O-H...O inter molecular interactions.

Crystal Structures of Ba-ferrites Synthesize by Coprecipitation-Oxidation Method (공침-산화법으로 합성된 바륨페라이트의 결정구조)

  • 신형섭
    • Journal of the Korean Ceramic Society
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    • v.34 no.10
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    • pp.1045-1052
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    • 1997
  • Barium ferrites (BaFe12O19) were synthesized at the various temperature by the coprecipitation-oxidation method. X-ray diffraction Rietveld analysis for barium ferrites were performed, their microstructures were observed and their magnetic properties were measured, in order to analyze the crystal structures and determine the optimal temperature of heat-treatment. The barium ferrite, its average particle size 80 nm, was formed at 600℃ through the hematite (α-Fe2O3), but the site occupations of the Fe's in tetrahedral and bipyramidal sites and of the Ba relatively low. Increasing the heating temperature, these occupations and the magnetization increased, and the crystal c-axis decreased. These changes were very small at the heat treatment of above 800℃, but the particles were rapidly grown. It is suggested that the optimal temperature of heat-treatment is 800℃, at which temperature crystal structure is relatively stable and the particles hardly ever grow.

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The lapping characteristics of single crystal diamond(1st report) -lapping anisotropy of the crystal planes- (단결정 다이아몬드의 연마특성(1)-각 결정면의 연마 이방성-)

  • Jang, Kwang-Kyun;Uegami, Kenjiro;Tamamura, Kentaro
    • Journal of the Korean Society for Precision Engineering
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    • v.10 no.1
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    • pp.147-152
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    • 1993
  • The lapping characteristics of single crystal diamond are studied by considering the crystallographic anisotropy. It is introduced for lapping method to identify crystallographic orientantion by the X-ray diffraction and to measure lapping force ratio, lapping temperature and lapping wear. Diamound bonded wheels are used for lapping under dry condition. On the lapping {110} and {100} planes, it shows remarkable crystallographic anistropy. The lapping force ratio, temperature and wear become gerater with sliding direction along the <100> than along <110>. The results also show that the wear of diamond is influenced by mechanical work(tangential lapping force * lapping distance) as well by lapping speed.

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Growth and temperature dependence of energy band gap for $CuGaSe_2$ Single Crystal Thin Film by Hot Wall Epitaxy (Hot Wall Epitaxy(HWE)법에 의한 $CuGaSe_2$ 단결정 박막의 성장과 에너지 밴드갭의 온도 의존성)

  • Lee, Sang-Youl;Hong, Kwang-Joon
    • Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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    • 2007.06a
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    • pp.97-98
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    • 2007
  • A stoichiometric. mixture of evaporating materials for $CuGaSe_2$ single crystal thin films was prepared from horizontal electric furnace. Using extrapolation method of X-ray diffraction patterns for the polycrystal $CuGaSe_2$, it was found tetragonal structure whose lattice constant $a_0$ and $c_0$ were $5.615\;{\AA}$ and $11.025\;{\AA}$, respectively. To obtain the single crystal thin films, $CuGaSe_2$ mixed crystal was deposited on thoroughly etched semi-insulating GaAs(100) substrate by the hot wall epitaxy (HWE) system. The source and substrate temperatures were $610^{\circ}C$ and $450^{\circ}C$, respectively. The crystalline structure of the single crystal thin films was investigated by the photoluminescence and double crystal X-ray diffraction (DCXD). The carrier density and mobility of $CuGaSe_2$ single crystal thin films measured with Hall effect by van der Pauw method are $4.87{\times}10^{17}\;cm^{-3}$ and $129\;cm^2/V{\cdot}s$ at 293 K, respectively. The temperature dependence of the energy band gap of the $CuGaSe_2$ obtained from the absorption spectra was well described by the Varshni's relation, $E_g(T)\;=\;1.7998\;eV\;-\;(8.7489\;{\times}\;10^{-4}\;eV/K)T^2/(T\;+\;335\;K)$.

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A Study of Recycle of Waste Wood after Cultivating Oak Mushroom - On the Crystal Structure of Cellulose - (표고버섯골목의 재활용에 관한 연구(I) - Cellulose의 결정구조(結晶構造)를 중심으로 -)

  • Kim, Nam-Hun;Lee, Won-Yong
    • Journal of the Korean Wood Science and Technology
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    • v.22 no.3
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    • pp.26-31
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    • 1994
  • To provide further information for reutilization of the waste wood obtained after cultivating oak mushroom in Kangwon-do, the crystal structures of the waste wood were investigated and compared to those of normal woods by a series of x-ray diffraction analysis. The results obtained are as follows: 1. An x-ray diffraction diagram of cultivated wood for 5 years was same as that of typical cellulose with some orientation of cellulose crystallites, but that of cultivated wood for 8 years a random. 2. Crystallinity indices in normal and cultivated woods for 5 years ranged from 57% to 60%. In the cultivated wood for 8 years, however, the value showed about 40%. 3. Crystallite widths of cultivated woods for 5 years and for 8 years were 3 nm and 2.5 nm, respectively. 4. Intensity ratios of equatorial and meridional layers did not show any significant differences. From the above results, it is clear that the waste wood obtained after cultivating oak mush room for 5 years showed basically same crystal structures with normal wood. Therefore, we think that the waste wood may be used available for cellulosic material instead of normal wood.

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Synthesis and characterization of AlN nanopowder by the microwave assisted carbothermal reduction and nitridation (CRN)

  • Chun, Seung-Yeop;Chun, Myoung-Pyo
    • Journal of the Korean Crystal Growth and Crystal Technology
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    • v.27 no.5
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    • pp.223-228
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    • 2017
  • Aluminum nitride (AlN) powder was successfully synthesized at low temperature via carbothermal reduction and nitridation (CRN) assisted by microwave heating. The synthesis processes of AlN powder were investigated with X-ray diffraction, FE-SEM, FT-IR and TGA/DSC. Aluminum nitrate was used as an oxidizer and aluminum source, urea as fuel, and glucose as carbon source. These starting materials were mixed with D.I water and reacted in a flask at $100^{\circ}C$ for 20 minutes. After the reaction was finished, black foamy intermediate product was formed, which was considered to be an amorphous $Al_2O_3$ particles through intermediate product obtained by solution combustion synthesis (SCS) at the results of X-ray diffraction patterns and FT-IR. This intermediate product was nitridated at temperatures of $1300^{\circ}C$ and $1400^{\circ}C$ in $N_2$ atmosphere by a microwave heating furnace and then decarbonated at $600^{\circ}C$ for 2 hours in air. It should be noticed from FE-SEM images that as nitridated particles, identified as AlN from X-ray diffraction patterns, are covered with carbon residues. After decarbonating the nitridated powders, the spherical pure AlN powders were obtained without alumina and their particle sizes were dependent on the nitridating temperature with high temperature of $1400^{\circ}C$ giving large particles of around 70~100 nm.

The Crystal Structure of Cinmetacin ($C_{21}H_{19}NO_4$), A Non-steroidal Antiinflammatory Agent

  • Kim, Yang-Bae;Park, Il-Yeong;Park, Yang-Hwan
    • Archives of Pharmacal Research
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    • v.12 no.1
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    • pp.52-57
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    • 1989
  • The structure of cinmetacin was determined by single crystal X-ray diffraction analysis. The compound was recrystallized from a mixture of acetone and water in orthorhombic, space group $P2_12_12_1$, with Z=4, a=35.681(8), b=9.482(2), c:5.071(1) ${\AA}$, $D_x=1.352 g/cm^3$, and $D_m=1.35g/cm^3$. The structure was solved by direct method and refined by least-squares procedure to the final R value of 0.036 for 1441 observed reflections ($F{\geq}3{\sigma}(F)$). The carboxyl group of the molecule is nearly perpendicular to the indole ring. The dihedral angle between indole ring and phenyl group is $64.5^{\circ}$. The molecules are linked together via O(1)-H ----O(3) hydrogen bonds, and arranged along 2-fold screw axis in the crystal. The intermolecular contacts are the normal van der Waals' forces.

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