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Information card for entry 4502852
Preview
| Coordinates | 4502852.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2:1:1 Cholesterol: Benzyl alcohol hydrate |
|---|---|
| Formula | C61 H102 O4 |
| Calculated formula | C61 H102 O4 |
| SMILES | O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C)C1)C.O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC[C@@H]2[C@H](C)CCCC(C)C)C)C1)C.OCc1ccccc1.O |
| Title of publication | Tracking the Structural Changes in a Series of Cholesterol Solvates |
| Authors of publication | Galloway, Rhona J.; Raza, Syed A.; Young, Robert D.; Oswald, Iain D. H. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2012 |
| Journal volume | 12 |
| Journal issue | 1 |
| Pages of publication | 231 |
| a | 15.699 ± 0.002 Å |
| b | 7.5133 ± 0.0009 Å |
| c | 23.492 ± 0.003 Å |
| α | 90° |
| β | 94.643 ± 0.009° |
| γ | 90° |
| Cell volume | 2761.8 ± 0.6 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0621 |
| Residual factor for significantly intense reflections | 0.0391 |
| Weighted residual factors for significantly intense reflections | 0.08 |
| Weighted residual factors for all reflections included in the refinement | 0.0886 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179559 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/28. |
4502852.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4502852.cif |
| 37765 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 4502847, 4502848, 4502849, 4502850, 4502851, 4502852, 4502853 via cif-deposit CGI script. |
4502852.cif |
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Users of the data should acknowledge the original authors of the
structural data.