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Information card for entry 2239458
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| Coordinates | 2239458.cif |
|---|---|
| Structure factors | 2239458.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 2-(4-Chlorophenyl)-4-oxo-4-phenylbutanenitrile |
|---|---|
| Formula | C16 H12 Cl N O |
| Calculated formula | C16 H12 Cl N O |
| SMILES | Clc1ccc(cc1)C(CC(=O)c1ccccc1)C#N |
| Title of publication | 2-(4-Chlorophenyl)-4-oxo-4-phenylbutanenitrile |
| Authors of publication | Ma, Ben; Zhou, Hongyan; Yang, Jingya |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 3 |
| Pages of publication | o259 |
| a | 31.247 ± 0.013 Å |
| b | 9.1889 ± 0.001 Å |
| c | 9.3719 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2690.9 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Cell measurement pressure | 101.325 kPa |
| Number of distinct elements | 5 |
| 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 | 0.0982 |
| Residual factor for significantly intense reflections | 0.0559 |
| Weighted residual factors for significantly intense reflections | 0.1148 |
| Weighted residual factors for all reflections included in the refinement | 0.1447 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181894 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/94. |
2239458.cif 2239458.hkl |
| 181313 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/94. |
2239458.cif 2239458.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2239458.cif 2239458.hkl |
| 110741 | 2014-04-19 | cif/ hkl/ Adding structures of 2239458 via cif-deposit CGI script. |
2239458.cif 2239458.hkl |
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