Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2108058
Preview
| Coordinates | 2108058.cif |
|---|---|
| Structure factors | 2108058.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 | 20.088 ± 0.005 Å |
| b | 5.2242 ± 0.0012 Å |
| c | 25.033 ± 0.006 Å |
| α | 90° |
| β | 92.308 ± 0.016° |
| γ | 90° |
| Cell volume | 2624.9 ± 1.1 Å3 |
| Cell temperature | 143 ± 0.1 K |
| Ambient diffraction temperature | 143 ± 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 | 0.0676 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1195 |
| Weighted residual factors for all reflections included in the refinement | 0.1342 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| 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. |
2108058.cif 2108058.hkl |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.