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Information card for entry 7246043
Preview
| Coordinates | 7246043.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H6 O5 |
|---|---|
| Calculated formula | C7 H6 O5 |
| SMILES | Oc1c(O)c(O)cc(C(=O)O)c1 |
| Title of publication | Crystal engineering, electron density analysis, and in situ variable temperature studies on co-crystal between nicotinic acid and gallic acid sesquihydrate |
| Authors of publication | Iqbal, Infal; Mehmood, Arshad; Noureen, Sajida; Lecomte, Claude; Ahmed, Maqsood |
| Journal of publication | CrystEngComm |
| Year of publication | 2023 |
| Journal volume | 25 |
| Journal issue | 5 |
| Pages of publication | 770 - 784 |
| a | 7.37 ± 0.02 Å |
| b | 8.24 ± 0.02 Å |
| c | 11.73 ± 0.03 Å |
| α | 79.49 ± 0.09° |
| β | 89.55 ± 0.11° |
| γ | 89.28 ± 0.12° |
| Cell volume | 700 ± 3 Å3 |
| Cell temperature | 363 ± 2 K |
| Ambient diffraction temperature | 363 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.4601 |
| Residual factor for significantly intense reflections | 0.0882 |
| Weighted residual factors for significantly intense reflections | 0.1326 |
| Weighted residual factors for all reflections included in the refinement | 0.2508 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.892 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 292638 (current) | 2024-06-28 | cif/7: Fixing Z values and formulae |
7246043.cif |
| 281416 | 2023-03-04 | cif/ Updating files of 7246035, 7246036, 7246037, 7246038, 7246039, 7246040, 7246041, 7246042, 7246043 Original log message: Adding full bibliography for 7246035--7246043.cif. |
7246043.cif |
| 280009 | 2022-12-23 | cif/ Adding structures of 7246035, 7246036, 7246037, 7246038, 7246039, 7246040, 7246041, 7246042, 7246043 via cif-deposit CGI script. |
7246043.cif |
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Users of the data should acknowledge the original authors of the
structural data.