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Information card for entry 4500394
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Coordinates | 4500394.cif |
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Original paper (by DOI) | HTML |
Common name | 4,4'-Dichlorobenzil |
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Chemical name | 1,2-Bis(4-chlorophenyl)ethane-1,2-dione |
Formula | C14 H8 Cl2 O2 |
Calculated formula | C14 H8 Cl2 O2 |
SMILES | c1(ccc(cc1)Cl)C(=O)C(=O)c1ccc(cc1)Cl |
Title of publication | Competitive Interactions in the Crystal Structures of Benzils Effected by Different Halogen Substitution |
Authors of publication | Felsmann, Marika; Eissmann, Frank; Schwarzer, Anke; Weber, Edwin |
Journal of publication | Crystal Growth & Design |
Year of publication | 2011 |
Journal volume | 11 |
Journal issue | 4 |
Pages of publication | 982 |
a | 6.0292 ± 0.0002 Å |
b | 3.8688 ± 0.0001 Å |
c | 25.3201 ± 0.0008 Å |
α | 90° |
β | 92.004 ± 0.002° |
γ | 90° |
Cell volume | 590.25 ± 0.03 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 2 K |
Number of distinct elements | 4 |
Space group number | 13 |
Hermann-Mauguin space group symbol | P 1 2/n 1 |
Hall space group symbol | -P 2yac |
Residual factor for all reflections | 0.0389 |
Residual factor for significantly intense reflections | 0.0339 |
Weighted residual factors for significantly intense reflections | 0.0799 |
Weighted residual factors for all reflections included in the refinement | 0.082 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.163 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4500394.html
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