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Information card for entry 4511728
Preview
Coordinates | 4511728.cif |
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Original paper (by DOI) | HTML |
Chemical name | (E)-1-(4-Chlorophenyl)-5-(4-methylphenylpent)-2-en-4-yn-1-one |
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Formula | C18 H13 Cl O |
Calculated formula | C18 H13 Cl O |
SMILES | Clc1ccc(C(=O)/C=C/C#Cc2ccc(cc2)C)cc1 |
Title of publication | Intermolecular Interactions and Second-Harmonic Generation Properties of (E)-1,5-Diarylpentenyn-1-ones |
Authors of publication | Vologzhanina, Anna V.; Golovanov, Alexandr A.; Gusev, Dmitry M.; Odin, Ivan S.; Apreyan, Ruben A.; Suponitsky, Kyrill Yu. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2014 |
Journal volume | 14 |
Journal issue | 9 |
Pages of publication | 4402 |
a | 14.2242 ± 0.0007 Å |
b | 5.7666 ± 0.0003 Å |
c | 34.8348 ± 0.0016 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2857.3 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 60 |
Hermann-Mauguin space group symbol | P b c n |
Hall space group symbol | -P 2n 2ab |
Residual factor for all reflections | 0.0692 |
Residual factor for significantly intense reflections | 0.0554 |
Weighted residual factors for significantly intense reflections | 0.1313 |
Weighted residual factors for all reflections included in the refinement | 0.1428 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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