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Information card for entry 7246036
Preview
| Coordinates | 7246036.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H14 N O8.5 |
|---|---|
| Calculated formula | C13 H14 N O8.5 |
| SMILES | O=C(O)c1cc(O)c(O)c(O)c1.O=C([O-])c1ccc[nH+]c1.O.O |
| 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 | 11.839 ± 0.005 Å |
| b | 11.905 ± 0.006 Å |
| c | 12.412 ± 0.005 Å |
| α | 93.001 ± 0.016° |
| β | 116.196 ± 0.017° |
| γ | 113.954 ± 0.014° |
| Cell volume | 1376.1 ± 1.1 Å3 |
| Cell temperature | 360 ± 2 K |
| Ambient diffraction temperature | 360 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.4441 |
| Residual factor for significantly intense reflections | 0.1244 |
| Weighted residual factors for significantly intense reflections | 0.1771 |
| Weighted residual factors for all reflections included in the refinement | 0.3065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.937 |
| 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 |
|---|---|---|---|
| 294326 (current) | 2024-09-02 | cif/7: Fixing some Z values and formulae |
7246036.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. |
7246036.cif |
| 280009 | 2022-12-23 | cif/ Adding structures of 7246035, 7246036, 7246037, 7246038, 7246039, 7246040, 7246041, 7246042, 7246043 via cif-deposit CGI script. |
7246036.cif |
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Users of the data should acknowledge the original authors of the
structural data.