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Information card for entry 2108059
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| Coordinates | 2108059.cif |
|---|---|
| Structure factors | 2108059.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | Isonicotinamide 4-methoxybenzoic acid |
|---|---|
| Formula | C14 H14 N2 O4 |
| Calculated formula | C14 H14 N2 O4 |
| SMILES | O=C(N)c1ccncc1.OC(=O)c1ccc(OC)cc1 |
| Title of publication | Temperature-induced first-order displacive phase transition of isonicotinamide-4-methoxybenzoic acid co-crystal |
| Authors of publication | Chia, Tze Shyang; Quah, Ching Kheng |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 2 |
| Pages of publication | 285 - 295 |
| a | 20.084 ± 0.002 Å |
| b | 5.2206 ± 0.0006 Å |
| c | 25.04 ± 0.003 Å |
| α | 90° |
| β | 92.375 ± 0.008° |
| γ | 90° |
| Cell volume | 2623.2 ± 0.5 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0558 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1142 |
| Weighted residual factors for all reflections included in the refinement | 0.1245 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199047 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 2108055, 2108056, 2108057, 2108058, 2108059, 2108060, 2108061, 2108062 via cif-deposit CGI script. |
2108059.cif 2108059.hkl |
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Users of the data should acknowledge the original authors of the
structural data.