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Information card for entry 4508769
Preview
| Coordinates | 4508769.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H12 O6 |
|---|---|
| Calculated formula | C6 H12 O6 |
| Title of publication | Polymorphism of Scyllo-Inositol: Joining Crystal Structure Prediction with Experiment to Elucidate the Structures of Two Polymorphs |
| Authors of publication | Day, Graeme M.; van de Streek, Jacco; Bonnet, Arnaud; Burley, Jonathan C.; Jones, William; Motherwell, W. D. Sam |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 10 |
| Pages of publication | 2301 |
| a | 6.7176 ± 0.0002 Å |
| b | 6.7638 ± 0.0002 Å |
| c | 8.6217 ± 0.0003 Å |
| α | 95.355 ± 0.001° |
| β | 99.686 ± 0.001° |
| γ | 98.879 ± 0.001° |
| Cell volume | 378.66 ± 0.02 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.039 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0873 |
| Weighted residual factors for all reflections included in the refinement | 0.0909 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4508769.cif |
| 179623 | 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 4/50/87. |
4508769.cif |
| 96917 | 2014-01-29 | cif/ Adding structures of 4508769 via cif-deposit CGI script. |
4508769.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.