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Information card for entry 1543506
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| Coordinates | 1543506.cif |
|---|---|
| Structure factors | 1543506.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-Methylpyridinium 4-nitrobenzoate‒4-nitrobenzoic acid (1/1) |
|---|---|
| Formula | C20 H17 N3 O8 |
| Calculated formula | C20 H17 N3 O8 |
| SMILES | c1(ccc(cc1)N(=O)=O)C(=O)[O-].c1(ccc(cc1)C(=O)O)N(=O)=O.c1ccc(c[nH+]1)C |
| Title of publication | 3-Methylpyridinium 4-nitrobenzoate‒4-nitrobenzoic acid (1/1) |
| Authors of publication | Sivakumar, P.; Niranjana Devi, R.; Israel, S.; Chakkaravarthi, G. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 6 |
| Pages of publication | x160979 |
| a | 6.3586 ± 0.0004 Å |
| b | 13.6276 ± 0.0009 Å |
| c | 11.7469 ± 0.0008 Å |
| α | 90° |
| β | 104.559 ± 0.002° |
| γ | 90° |
| Cell volume | 985.21 ± 0.11 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.078 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.1005 |
| Weighted residual factors for all reflections included in the refinement | 0.1172 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 183852 (current) | 2016-06-23 | cif/ hkl/ Adding structures of 1543506 via cif-deposit CGI script. |
1543506.cif 1543506.hkl |
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Users of the data should acknowledge the original authors of the
structural data.