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Information card for entry 2019963
Preview
| Coordinates | 2019963.cif |
|---|---|
| Structure factors | 2019963.hkl |
| Original IUCr paper | HTML |
| Common name | 2,4-Bibenzoyl-1,3,5-triphenylcyclohexan-1-ol chloroform semisolvate |
|---|---|
| Chemical name | (4-Hydroxy-2,4,6-triphenylcyclohexane-1,3-diyl)bis(phenylmethanone) chloroform hemisolvate |
| Formula | C38.5 H32.5 Cl1.5 O3 |
| Calculated formula | C38.5 H32.5 Cl1.5 O3 |
| SMILES | ClC(Cl)Cl.O[C@@]1([C@@H]([C@H]([C@@H]([C@H](C1)c1ccccc1)C(=O)c1ccccc1)c1ccccc1)C(=O)c1ccccc1)c1ccccc1.O[C@]1([C@H]([C@@H]([C@H]([C@@H](C1)c1ccccc1)C(=O)c1ccccc1)c1ccccc1)C(=O)c1ccccc1)c1ccccc1 |
| Title of publication | A structural study of (1<i>RS</i>,2<i>SR</i>,3<i>RS</i>,4<i>SR</i>,5<i>RS</i>)-2,4-dibenzoyl-1,3,5-triphenylcyclohexan-1-ol chloroform hemisolvate and (1<i>RS</i>,2<i>SR</i>,3<i>RS</i>,4<i>SR</i>,5<i>RS</i>)-2,4-dibenzoyl-1-phenyl-3,5-bis(2-methoxyphenyl)cyclohexan-1-ol |
| Authors of publication | Minyaev, Mikhail E.; Roitershtein, Dmitrii M.; Nifant'ev, Ilya E.; Ananyev, Ivan V.; Minyaeva, Tatyana V.; Mikhaylyev, Timofey A. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| a | 12.3059 ± 0.0007 Å |
| b | 12.3943 ± 0.0007 Å |
| c | 20.45 ± 0.0012 Å |
| α | 94.385 ± 0.001° |
| β | 97.292 ± 0.001° |
| γ | 101.074 ± 0.001° |
| Cell volume | 3019.9 ± 0.3 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0691 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.1062 |
| Weighted residual factors for all reflections included in the refinement | 0.1157 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181869 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/99. |
2019963.cif 2019963.hkl |
| 137438 | 2015-05-28 | cif/ hkl/ Adding structures of 2019963, 2019964 via cif-deposit CGI script. |
2019963.cif 2019963.hkl |
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Users of the data should acknowledge the original authors of the
structural data.