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Information card for entry 8102781
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| Coordinates | 8102781.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Formula | C18 H18 N4 O4 |
|---|---|
| Calculated formula | C18 H18 N4 O4 |
| SMILES | c1(ccccc1C(=O)Nc1ccncc1)C(=O)[O-].c1(cc[nH+]cc1)N.O |
| Title of publication | Crystal structure of 4-aminopyridinium 2-(pyridine-4-ylcarbamoyl)benzoate hydrate, [C5H7N2][C13H9N2O4] · H2O |
| Authors of publication | Xue-Wen Zhu; Hong-Wei Hou; Heng-Yu Qian; Chun-Xia Zhang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 3 |
| Pages of publication | 593 |
| a | 8.2523 ± 0.0017 Å |
| b | 9.7476 ± 0.0019 Å |
| c | 10.918 ± 0.002 Å |
| α | 97.451 ± 0.01° |
| β | 96.45 ± 0.03° |
| γ | 96.82 ± 0.02° |
| Cell volume | 857.4 ± 0.3 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 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 | 0.0578 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1008 |
| Weighted residual factors for all reflections included in the refinement | 0.1071 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102781.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102781.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
8102781.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102781.cif |
| 13520 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102781 via cif-deposit CGI script. |
8102781.cif |
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