Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1546494
Preview
| Coordinates | 1546494.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Nicotinamide + 2Nitrobenzoic Acid |
|---|---|
| Chemical name | Nicotinamide 2-Nitrobenzoic Acid |
| Formula | C13 H11 N3 O5 |
| Calculated formula | C13 H11 N3 O5 |
| SMILES | OC(=O)c1ccc(N(=O)=O)cc1.O=C(N)c1cccnc1 |
| Title of publication | Will they co-crystallize? |
| Authors of publication | Wicker, Jerome G. P.; Crowley, Lorraine M.; Robshaw, Oliver; Little, Edmund J.; Stokes, Stephen P.; Cooper, Richard I.; Lawrence, Simon E. |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 36 |
| Pages of publication | 5336 - 5340 |
| a | 7.1167 ± 0.0005 Å |
| b | 7.559 ± 0.0005 Å |
| c | 12.8081 ± 0.0009 Å |
| α | 85.164 ± 0.002° |
| β | 75.933 ± 0.002° |
| γ | 85.895 ± 0.002° |
| Cell volume | 665.04 ± 0.08 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 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 | 0.0556 |
| Residual factor for significantly intense reflections | 0.0397 |
| Weighted residual factors for significantly intense reflections | 0.1046 |
| Weighted residual factors for all reflections included in the refinement | 0.1159 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282777 (current) | 2023-04-20 | cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M. |
1546494.cif |
| 198498 | 2017-07-06 | cif/ Adding structures of 1546484, 1546485, 1546486, 1546487, 1546488, 1546489, 1546490, 1546491, 1546492, 1546493, 1546494, 1546495, 1546496 via cif-deposit CGI script. |
1546494.cif |
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.