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Information card for entry 2021513
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| Coordinates | 2021513.cif |
|---|---|
| Structure factors | 2021513.hkl |
| Original IUCr paper | HTML |
| Common name | KAP03202017 |
|---|---|
| Chemical name | 4,5-Dimethylbenzene-1,2-diaminium bis(pyridine-2-carboxylate) |
| Formula | C20 H22 N4 O4 |
| Calculated formula | C20 H22 N4 O4 |
| SMILES | C(=O)(c1ccccn1)[O-].c1(cc(C)c(cc1[NH3+])C)[NH3+].C(=O)(c1ccccn1)[O-] |
| 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 | 21.451 ± 0.004 Å |
| b | 9.01 ± 0.0019 Å |
| c | 12.585 ± 0.003 Å |
| α | 90° |
| β | 123.447 ± 0.006° |
| γ | 90° |
| Cell volume | 2029.5 ± 0.8 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.1089 |
| Residual factor for significantly intense reflections | 0.0444 |
| Weighted residual factors for significantly intense reflections | 0.1123 |
| Weighted residual factors for all reflections included in the refinement | 0.1281 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219800 (current) | 2019-10-28 | cif/2 Fixing Z values and formulae |
2021513.cif 2021513.hkl |
| 213659 | 2019-02-15 | cif/ hkl/ Adding structures of 2021512, 2021513, 2021514 via cif-deposit CGI script. |
2021513.cif 2021513.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.