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Information card for entry 4513461
Preview
| Coordinates | 4513461.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H13 N3 O2 |
|---|---|
| Calculated formula | C13 H13 N3 O2 |
| SMILES | [O-]C(=O)c1cnccc1.NC(=[NH2+])c1ccccc1 |
| Title of publication | Hydrogen Bonding Networks and Solid-State Conversions in Benzamidinium Salts |
| Authors of publication | Kamali, Naghmeh; Aljohani, Marwah; McArdle, Patrick; Erxleben, Andrea |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 8 |
| Pages of publication | 3905 |
| a | 9.5379 ± 0.0012 Å |
| b | 5.7387 ± 0.0007 Å |
| c | 12.5211 ± 0.0018 Å |
| α | 90° |
| β | 109.146 ± 0.015° |
| γ | 90° |
| Cell volume | 647.44 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1264 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.0936 |
| Weighted residual factors for all reflections included in the refinement | 0.1258 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.945 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4513461.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4513461.cif |
| 154559 | 2015-09-05 | cif/ Updating files of 4513461, 4513462, 4513463, 4513464, 4513465, 4513466, 4513467, 4513468, 4513469, 4513470, 4513471 Original log message: Adding full bibliography for 4513461--4513471.cif. |
4513461.cif |
| 152664 | 2015-08-01 | cif/ Adding structures of 4513461, 4513462, 4513463, 4513464, 4513465, 4513466, 4513467, 4513468, 4513469, 4513470, 4513471 via cif-deposit CGI script. |
4513461.cif |
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Users of the data should acknowledge the original authors of the
structural data.