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Information card for entry 1546261
Preview
| Coordinates | 1546261.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4(N,N-Dimethylamino)pyridinium 3-Nitrobenzoate |
|---|---|
| Formula | C14 H15 N3 O4 |
| Calculated formula | C14 H15 N3 O4 |
| SMILES | c1cc(cc[nH+]1)N(C)C.c1ccc(cc1C(=O)[O-])N(=O)=O |
| Title of publication | Exploring the salt–cocrystal continuum with solid-state NMR using natural-abundance samples: implications for crystal engineering |
| Authors of publication | Rajput, Lalit; Banik, Manas; Yarava, Jayasubba Reddy; Joseph, Sumy; Pandey, Manoj Kumar; Nishiyama, Yusuke; Desiraju, Gautam R. |
| Journal of publication | IUCrJ |
| Year of publication | 2017 |
| Journal volume | 4 |
| Journal issue | 4 |
| a | 28.685 ± 0.015 Å |
| b | 6.783 ± 0.003 Å |
| c | 13.975 ± 0.007 Å |
| α | 90° |
| β | 94.175 ± 0.007° |
| γ | 90° |
| Cell volume | 2712 ± 2 Å3 |
| Cell temperature | 110 K |
| Ambient diffraction temperature | 110 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0403 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.1097 |
| Weighted residual factors for all reflections included in the refinement | 0.1119 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546261.cif |
| 197562 | 2017-06-06 | cif/ Adding structures of 1546261, 1546262, 1546263, 1546264, 1546265, 1546266, 1546267, 1546268, 1546269, 1546270 via cif-deposit CGI script. |
1546261.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.