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Information card for entry 1563506
Preview
| Coordinates | 1563506.cif |
|---|---|
| Structure factors | 1563506.hkl |
| Original IUCr paper | HTML |
| Formula | C19 H15 N3 O8 |
|---|---|
| Calculated formula | C19 H15 N3 O8 |
| SMILES | C(=O)(c1cc(ccc1)N(=O)=O)O.C(=O)(c1cc(ccc1)N(=O)=O)[O-].c1cccc[nH+]1 |
| Title of publication | Pyridinium 3-nitrobenzoate‒3-nitrobenzoic acid (1/1) |
| Authors of publication | Howarth, Alexis; Barbosa, Tony J.; Zeller, Matthias; Hillesheim, Patrick C. |
| Journal of publication | IUCrData |
| Year of publication | 2021 |
| Journal volume | 6 |
| Journal issue | 6 |
| Pages of publication | x210581 |
| a | 6.2434 ± 0.0003 Å |
| b | 21.3584 ± 0.001 Å |
| c | 6.8938 ± 0.0003 Å |
| α | 90° |
| β | 93.118 ± 0.002° |
| γ | 90° |
| Cell volume | 917.92 ± 0.07 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.0564 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.0995 |
| Weighted residual factors for all reflections included in the refinement | 0.107 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 266483 (current) | 2021-06-16 | cif/ hkl/ Adding structures of 1563506 via cif-deposit CGI script. |
1563506.cif 1563506.hkl |
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Users of the data should acknowledge the original authors of the
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