• Title/Summary/Keyword: X-ray single crystallography

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Twist Boat Conformation of Thiane S-Oxide Both in Solid State and in Solution

  • Jeon, Dong-Ju;Kim, Ikyon
    • Bulletin of the Korean Chemical Society
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    • v.29 no.7
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    • pp.1369-1373
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    • 2008
  • A stable twist boat conformation of thiane S-oxide 1a in solid state and in solution was unambiguously determined by single crystal X-ray crystallography and solution NMR analyses. On the contrary, the thiane Sdioxide 2 which was obtained from the oxidation of corresponding thiane S-oxide 1a was confirmed to adopt a regular chair conformation.

A New Asymmetric Photoisomerization of 2,3-Dihydropyrrolo[1,2-b]benzisothiazole 5,5-Dioxides (2,3-Dihydropyrrolo[1,2-b]benzisothiazole 5,5-Dioxide들의 비대칭성 광이성질화 반응)

  • Elghamry, Ibrahim;Dopp, Dietrich
    • Journal of the Korean Chemical Society
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    • v.54 no.6
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    • pp.727-730
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    • 2010
  • A tricyclic ring system bearing new stereogenic center namely 2,3-dihydro[1]benzothieno[3,2-b]pyrrole 4,4-dioxide was synthesized by asymmetric photoisomerization of 2,3-dihydropyrrolo[1,2-b]benzisothiazole 5,5-dioxide by irradiation with 245 nm emission of the low-pressure mercury lamp. The chemical structure and the purity of the photoproduct were delineated preliminarily by IR, NMR, and MS and finally confirmed by single crystal X-ray crystallography.

Crystal Growth and Characterization of Compound Semiconductor Materials (화합물 반도체 재료의 결정성장과 특성평가)

  • 민석기
    • Korean Journal of Crystallography
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    • v.1 no.2
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    • pp.115-125
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    • 1990
  • We have investigated bulk and hetero-epitaxial growth of GaAs single crystal. Various growth techniques such as HB, HZM, and VGF for high quality bulk GaAs were successfully developed by appling the specially designed DM(direct monitoring) furnace. Al GaAs/GaAs superlattice structure and In(x)Ga(1-x) As/GaAs epilayers were also grown by MOCVD and VPE, respectively. The characterization of GaAs single crystals and epilayers was made by X-ray diffraction, Hall effect, PL, chemical etching and angle lapping technique.

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Crystal structure analysis of orthohombic $Sr_{0.6}Ca_{0.4}CuO_2$ compound (사방정계 $Sr_{0.6}Ca_{0.4}CuO_2$ 화합물의 결정구조해석)

  • Park, H.M.;Goetz, D.;Hahn, Th.
    • Korean Journal of Crystallography
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    • v.7 no.1
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    • pp.20-29
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    • 1996
  • Sr0.6Ca0.4CuO2 single crystal has been synthesized by flux method and characterized by the single crystal X-ray diffraction. The compound has the orthorhombic system and the space group is Cmcm(63), lattice parameters are a=3.4645Å, b=16.1417Å, c=3.8727Å. In the (Sr1-xCax)CuO2 compound the limit of Ca from substitution for Sr was determined by the change of bond length. For this, X-ray diffraction, scanning electron microscopy (SEM), energy dispersive X-ray fluorescence (EDAX) and electron probe micro-analysis (EPMA) were used. From the change of Cu-O bond length as the Ca substitution, we concluded the limit of Ca incorporation Xca≒0.73.

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Synthesis and X-ray Crystal Structure of the Ethylenediammonium Monohydric Phosphate (Ethylenediammonium Monohydric Phosphate의 합성 및 X-선 결정구조)

  • Tae-Sun Chang;Chong-Hyeak Kim;Deug-Hee Cho;Dong-Koo Lee;Tianyou Song
    • Korean Journal of Crystallography
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    • v.13 no.2
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    • pp.96-100
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    • 2002
  • The title compound, (H/sub 3/NCH/sub 2/CH/sub 2/NH/sub 3/)HPO/sub 4/ (Ⅰ), has been synthesized by hydrothermal technique for the first time and its novel structure analyzed by X-ray single crystallography. The compound (Ⅰ) crystallizes in the monoclinic system, P2/sub 1//c space group with a=10.209(1), b=7.891(1), c= 8.039(1) (equation omitted), β= 92.138(9)°, V=: 647.2(2) (equation omitted), Z=4, R/sub 1/=0.0295 and ωR/sub 2/=0.0811 for 1141 independent reflections. The compound (Ⅰ) is interconnected to give a three-dimensional network through hydrogen-bonding interactions.

Crystal Structure Analysis of 6-Ethoxy-3-phenyl-5a,9a-dihydro-3H-chromen[4,3-c][1,2]oxazole-3a(4H)-carbonitrile

  • Malathy, P.;Sharmila, P.;Srinivasan, J.;Manickam, Bakthadoss;Aravindhan, S.
    • Journal of Integrative Natural Science
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    • v.9 no.2
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    • pp.94-102
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    • 2016
  • The crystal structure of the potential active 6-ethoxy-3-phenyl-5a,9a-dihydro-3H-chromen[4,3-c][1,2]oxazole-3a(4H)-carbonitrile ($C_{19}H_{15}N_2O_3$) has been determined from single crystal X-ray diffraction technique. The title compound crystallizes in the monoclinic space group C2/c with unit cell dimension a= 29.3026(9) ${\AA}$, b= 6.7695(2) ${\AA}$ and c= 19.7597(6) ${\AA}$ [${\alpha}= 90^{\circ}$, ${\beta}= 125.709(10)^{\circ}$ and ${\gamma}= 90^{\circ}$]. Single crystals suitable for X-ray diffraction were obtained by slow evaporation method, the isoxazole and six membered pyran rings adopts envelope conformation. The crystal packing of the molecules is stabilized by the weak $C-H{\ldots}N$ hydrogen bond interaction.

Crystal Structure Analysis of Methyl 8-bromo-3-phenyl-5a,9a-dihydro-3H-chromen [4,3-c][1,2] isoxazole-3a(4H)-carboxylate

  • Malathy, P.;Sharmila, P.;Srinivasan, J.;Manickam, Bakthadoss;Aravindhan, S.
    • Journal of Integrative Natural Science
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    • v.9 no.2
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    • pp.103-112
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    • 2016
  • The crystal structure of the potential active Methyl 8-bromo-3-phenyl-5a,9a-dihydro-3H-chromen [4,3-c][1,2] isoxazole-3a(4H)-carboxylate ($C_{18}H_{15}BrNO_4$) has been determined from single crystal X-ray diffraction technique. The title compound crystallizes in the triclinic space group Pī with unit cell dimension a=8.3129 (3) ${\AA}$, b=9.5847 (4) ${\AA}$ and c=11.1463(4) ${\AA}$ [${\alpha}=98.457(3)^{\circ}$, ${\beta}=102.806(2)^{\circ}$ and ${\gamma}=105.033(5)^{\circ}$]. Single crystals suitable for X-ray diffraction were obtained by slow evaporation method, the isoxazole and six membered pyran rings adopts envelope conformation. In the crystal, molecules are linked via pairs of inter molecular $C-H{\ldots}O$ hydrogen bonds to form dimmers.

Crystallographic study of in-plane aligned hybrid perovskite thin film

  • Lee, Rin;Kim, Se-Jun;Seong, Myeong-Mo
    • Proceedings of the Korean Vacuum Society Conference
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    • 2016.02a
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    • pp.163.1-163.1
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    • 2016
  • Lead halide perovskites CH3NH3PbX3 (X=Cl, Br, I) have received great interest in the past few years because of their excellent photoelectronic properties as well as their low-cost solution process. Their theoretical efficiency limit of the solar cell devices was predicted around 31% by a detailed balance model for the reason that exceptional light-harvesting and superior carrier transport properties. Additionally, these excellent properties contribute to the applications of optoelectronic devices such as LASERs, LEDs, and photodetectors. Since these devices are mainly using perovskite thin film, one of the most important factor to decide the efficiency of these applications is the quality of the film. Even though, optoelectrical devices are composed of polycrystalline thin film in general, not a single crystalline form which has longer carrier diffusion length and lower trap density. For these reasons, monodomain perovskite thin films have potential to elicit an optimized device efficiency. In this study, we analyzed the crystallography of the in-plane aligned perovskite thin film by X-ray diffraction (XRD) and selected area electron diffraction (SAED). Also the basic optic properties of perovskites were checked using scanning electron microscopy (SEM) and UV-Vis spectrum. From this work, the perovskite which is aligned in all directions both of out-of-plane and in-plane was fabricated and analyzed.

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Crystal Structure Analysis of 3-(4-ethylphenyl)-3H-chromeno[4,3-c]isoxazole-3a(4H)-carbonitrile

  • Malathy, P.;Ganapathy, Jagadeesan;Srinivasan, J.;Manickam, Bakthadoss
    • Journal of Integrative Natural Science
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    • v.8 no.4
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    • pp.250-257
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    • 2015
  • The crystal structure of the potential active 3-(4-ethylphenyl)-3H-chromeno[4,3-c]isoxazole-3a(4H)-carbonitrile ($C_{19}H_{16}N_2O_2$) has been determined from single crystal X-ray diffraction data. In the title compound crystallizes in the monoclinic space group $P2_1/c$ with unit cell dimension a=6.6869 (8) ${\AA}$, b=15.8326 (19) ${\AA}$ and c= 15.237 (2) ${\AA}$ [${\alpha}=90^{\circ}$, ${\beta}=100.663^{\circ}$ 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...N and C-H...O hydrogen bond interaction.