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Information card for entry 2241178
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| Coordinates | 2241178.cif |
|---|---|
| Structure factors | 2241178.hkl |
| Original IUCr paper | HTML |
| Chemical name | Benzene-1,3,5-tricarboxylic acid‒4-pyridone (1/3) |
|---|---|
| Formula | C24 H21 N3 O9 |
| Calculated formula | C24 H21 N3 O9 |
| SMILES | O=c1cc[nH]cc1.O=c1cc[nH]cc1.O=c1cc[nH]cc1.O=C(O)c1cc(cc(c1)C(=O)O)C(=O)O |
| Title of publication | Crystal structure of benzene-1,3,5-tricarboxylic acid‒4-pyridone (1/3) |
| Authors of publication | Staun, Selena L.; Oliver, Allen G. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| Pages of publication | 1283 - 1286 |
| a | 12.699 ± 0.003 Å |
| b | 26.498 ± 0.006 Å |
| c | 6.6591 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2240.8 ± 0.9 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.1003 |
| Residual factor for significantly intense reflections | 0.0689 |
| Weighted residual factors for significantly intense reflections | 0.1534 |
| Weighted residual factors for all reflections included in the refinement | 0.1712 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181912 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241178.cif 2241178.hkl |
| 159560 | 2015-10-03 | cif/ hkl/ Adding structures of 2241178 via cif-deposit CGI script. |
2241178.cif 2241178.hkl |
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Users of the data should acknowledge the original authors of the
structural data.