Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1546748
Preview
| Coordinates | 1546748.cif |
|---|---|
| Structure factors | 1546748.hkl |
| Original IUCr paper | HTML |
| Common name | benzylammonium nitrate |
|---|---|
| Chemical name | 4-Methoxybenzylammonium nitrate |
| Formula | C8 H12 N2 O4 |
| Calculated formula | C8 H12 N2 O4 |
| SMILES | O(C)c1ccc(cc1)C[NH3+].O=N(=O)[O-] |
| Title of publication | 4-Methoxybenzylammonium nitrate |
| Authors of publication | Umarani, P.; Thiruvalluvar, A.; Ramachandra Raja, C. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 8 |
| Pages of publication | x171114 |
| a | 15.8203 ± 0.0017 Å |
| b | 6.8156 ± 0.0007 Å |
| c | 8.7275 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 941.04 ± 0.16 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0737 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.1065 |
| Weighted residual factors for all reflections included in the refinement | 0.131 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199462 (current) | 2017-08-02 | cif/ hkl/ Adding structures of 1546748 via cif-deposit CGI script. |
1546748.cif 1546748.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.