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Information card for entry 4513465
Preview
| Coordinates | 4513465.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16.5 H18 N3 O6 |
|---|---|
| Calculated formula | C16.5 H18 N3 O6 |
| SMILES | O=C(O)/C=C\C(=O)[O-].[NH2+]=C(N)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 | 11.4553 ± 0.0007 Å |
| b | 11.594 ± 0.0008 Å |
| c | 14.6223 ± 0.001 Å |
| α | 68.15 ± 0.006° |
| β | 76.81 ± 0.006° |
| γ | 74.391 ± 0.006° |
| Cell volume | 1718.1 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 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 | 0.1025 |
| Residual factor for significantly intense reflections | 0.0502 |
| Weighted residual factors for significantly intense reflections | 0.0905 |
| Weighted residual factors for all reflections included in the refinement | 0.1165 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| 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. |
4513465.cif |
| 190287 | 2017-01-09 | cif/4: Fixing Z values and formulae |
4513465.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. |
4513465.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. |
4513465.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. |
4513465.cif |
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Users of the data should acknowledge the original authors of the
structural data.