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Information card for entry 7212308
Preview
| Coordinates | 7212308.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C9 H31 N O9 |
|---|---|
| Calculated formula | C9 H31 N O9 |
| SMILES | C1(CCCCC1)(C[NH3+])CC(=O)[O-].O.O.O.O.O.O.O |
| Title of publication | Searching for novel crystal forms by in situ high-pressure crystallisation: the example of gabapentin heptahydrate |
| Authors of publication | Fabbiani, Francesca P. A.; Levendis, Demetrius C.; Buth, Gernot; Kuhs, Werner F.; Shankland, Norman; Sowa, Heidrun |
| Journal of publication | CrystEngComm |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 8 |
| Pages of publication | 2354 |
| a | 6.7906 ± 0.0012 Å |
| b | 7.3159 ± 0.0004 Å |
| c | 15.8428 ± 0.0014 Å |
| α | 86.297 ± 0.006° |
| β | 78.924 ± 0.011° |
| γ | 72.713 ± 0.006° |
| Cell volume | 737.49 ± 0.16 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 | 0.0528 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for all reflections | 0.131 |
| Weighted residual factors for significantly intense reflections | 0.1268 |
| Weighted residual factors for all reflections included in the refinement | 0.131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9522 |
| Diffraction radiation wavelength | 0.72 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7212308.cif |
| 176453 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7212308.cif |
| 92809 | 2014-01-12 | cif/ Adding structures of 7212308 via cif-deposit CGI script. |
7212308.cif |
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Users of the data should acknowledge the original authors of the
structural data.