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Information card for entry 2021514
Preview
| Coordinates | 2021514.cif |
|---|---|
| Structure factors | 2021514.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | KAP02082017 |
|---|---|
| Chemical name | Benzene-1,2-diamine bis(benzoic acid) |
| Formula | C20 H20 N2 O4 |
| Calculated formula | C20 H20 N2 O4 |
| SMILES | c1ccc(C(=O)O)cc1.c1c(N)c(ccc1)N.c1ccc(C(=O)O)cc1 |
| Title of publication | Hydrogen bonding in two benzene-1,2-diaminium pyridine-2-carboxylate salts and a cocrystal of benzene-1,2-diamine and benzoic acid |
| Authors of publication | Powers, Kyle A.; Geiger, David K. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 3 |
| a | 20.061 ± 0.003 Å |
| b | 7.8464 ± 0.001 Å |
| c | 11.6895 ± 0.0012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1840 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0395 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0801 |
| Weighted residual factors for all reflections included in the refinement | 0.0867 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021514.cif 2021514.hkl |
| 219800 | 2019-10-28 | cif/2 Fixing Z values and formulae |
2021514.cif 2021514.hkl |
| 213659 | 2019-02-15 | cif/ hkl/ Adding structures of 2021512, 2021513, 2021514 via cif-deposit CGI script. |
2021514.cif 2021514.hkl |
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Users of the data should acknowledge the original authors of the
structural data.