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Information card for entry 2108896
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| Coordinates | 2108896.cif |
|---|---|
| Structure factors | 2108896.hkl |
| Original paper (by DOI) | HTML |
| Formula | C12 H11 N O5 |
|---|---|
| Calculated formula | C12 H11 N O5 |
| SMILES | [O-]C(=O)c1c[nH+]ccc1.Oc1c(O)cccc1O |
| Title of publication | Crystal engineering of co-crystal of nicotinic acid and pyrogallol: an experimental and theoretical electron density analysis |
| Authors of publication | Iqbal, Alia; Mehmood, Arshad; Noureen, Sajida; Lecomte, Claude; Ahmed, Maqsood |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 6 |
| Pages of publication | 1035 - 1047 |
| a | 13.6648 ± 0.0004 Å |
| b | 11.9321 ± 0.0003 Å |
| c | 12.9678 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2114.4 ± 0.1 Å3 |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0045 |
| Residual factor for significantly intense reflections | 0.0045 |
| Weighted residual factors for significantly intense reflections | 0.0045 |
| Weighted residual factors for all reflections included in the refinement | 0.0046 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.088 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279947 (current) | 2022-12-20 | /cif/2: Fixing some Z values and formulae |
2108896.cif 2108896.hkl |
| 271662 | 2022-01-01 | cif/ hkl/ Adding structures of 2108893, 2108894, 2108895, 2108896 via cif-deposit CGI script. |
2108896.cif 2108896.hkl |
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Users of the data should acknowledge the original authors of the
structural data.