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Information card for entry 1543056
Preview
| Coordinates | 1543056.cif |
|---|---|
| Structure factors | 1543056.hkl |
| Original paper (by DOI) | HTML |
| Common name | rac-chiro-inositol |
|---|---|
| Chemical name | rac-chiro-1,2,3,4,5,6-cyclohexanehexol |
| Formula | C6 H12 O6 |
| Calculated formula | C6 H12 O6 |
| SMILES | C1(C(C(C(C(C1O)O)O)O)O)O |
| Title of publication | On the correlation between hydrogen bonding and melting points in the inositols |
| Authors of publication | Bekö, Sándor L.; Alig, Edith; Schmidt, Martin U.; van de Streek, Jacco |
| Journal of publication | IUCrJ |
| Year of publication | 2013 |
| Journal volume | 1 |
| Journal issue | 1 |
| Pages of publication | 61 - 73 |
| a | 10.1435 ± 0.0006 Å |
| b | 8.1542 ± 0.0004 Å |
| c | 8.6239 ± 0.0004 Å |
| α | 90° |
| β | 92.3556 ± 0.0015° |
| γ | 90° |
| Cell volume | 712.7 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 21/c |
| Hall space group symbol | -P 2ybc |
| Residual factor R(I) for significantly intense reflections | 2.417 |
| Goodness-of-fit parameter for all reflections | 2.917 |
| Method of determination | powder diffraction |
| Diffraction radiation wavelength | 1.54056 Å |
| Diffraction radiation type | CuKα~1~ |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181978 (current) | 2016-04-08 | cif/ hkl/ Adding structures of 1543051, 1543052, 1543053, 1543054, 1543055, 1543056 via cif-deposit CGI script. |
1543056.cif 1543056.hkl |
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Users of the data should acknowledge the original authors of the
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