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Information card for entry 2239618
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| Coordinates | 2239618.cif |
|---|---|
| Structure factors | 2239618.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(4-Fluorobenzoyl)-4-(4-fluorophenyl)-4-hydroxy-2,6-diphenylcyclohexane-1,1-dicarbonitrile |
|---|---|
| Formula | C33 H24 F2 N2 O2 |
| Calculated formula | C33 H24 F2 N2 O2 |
| SMILES | Fc1ccc([C@]2(O)C[C@@H](C([C@@H]([C@H]2C(=O)c2ccc(F)cc2)c2ccccc2)(C#N)C#N)c2ccccc2)cc1.Fc1ccc([C@@]2(O)C[C@H](C([C@H]([C@@H]2C(=O)c2ccc(F)cc2)c2ccccc2)(C#N)C#N)c2ccccc2)cc1 |
| Title of publication | 3-(4-Fluorobenzoyl)-4-(4-fluorophenyl)-4-hydroxy-2,6-diphenylcyclohexane-1,1-dicarbonitrile |
| Authors of publication | Narayana, B.; Sapnakumari, M.; Sarojini, Balladka K.; Jasinski, Jerry P. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 6 |
| Pages of publication | o736 - o737 |
| a | 10.9336 ± 0.001 Å |
| b | 11.5258 ± 0.0004 Å |
| c | 11.849 ± 0.0007 Å |
| α | 89.44 ± 0.004° |
| β | 62.687 ± 0.007° |
| γ | 89.296 ± 0.005° |
| Cell volume | 1326.61 ± 0.17 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0561 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1289 |
| Weighted residual factors for all reflections included in the refinement | 0.1392 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181896 (current) | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/96. |
2239618.cif 2239618.hkl |
| 181315 | 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 2/23/96. |
2239618.cif 2239618.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. |
2239618.cif 2239618.hkl |
| 115035 | 2014-06-02 | cif/ hkl/ Adding structures of 2239618 via cif-deposit CGI script. |
2239618.cif 2239618.hkl |
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Users of the data should acknowledge the original authors of the
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