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Information card for entry 7111909
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| Coordinates | 7111909.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | GABA monohydrate |
|---|---|
| Chemical name | 4-aminobutanoic acid monohydrate |
| Formula | C4 H11 N O3 |
| Calculated formula | C4 H11 N O3 |
| SMILES | O.C(=O)(CCC[NH3+])[O-] |
| Title of publication | Pharmaceutical hydrates under ambient conditions from high-pressure seeds: a case study of GABA monohydrate |
| Authors of publication | Francesca P. A. Fabbiani; Gernot Buth; Demetrius C. Levendis; Aurora; J.; Cruz-Cabeza' |
| Journal of publication | Chem.Commun. |
| Year of publication | 2014 |
| Journal volume | 50 |
| Pages of publication | 1817 |
| a | 14.3799 ± 0.0009 Å |
| b | 5.6552 ± 0.0004 Å |
| c | 14.4202 ± 0.0009 Å |
| α | 90° |
| β | 94.499 ± 0.003° |
| γ | 90° |
| Cell volume | 1169.05 ± 0.13 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0542 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.0964 |
| Weighted residual factors for all reflections included in the refinement | 0.1038 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
7111909.cif |
| 180233 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/19. |
7111909.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7111909.cif |
| 103144 | 2014-02-25 | cif/ Adding structures of 7111908, 7111909 via cif-deposit CGI script. |
7111909.cif |
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Users of the data should acknowledge the original authors of the
structural data.