Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2108516
Preview
| Coordinates | 2108516.cif |
|---|---|
| Structure factors | 2108516.hkl |
| Original paper (by DOI) | HTML |
| Formula | C7 H9 I N2 O2 |
|---|---|
| Calculated formula | C7 H9 I N2 O2 |
| SMILES | [I-].O=N(=O)c1ccc(c([NH3+])c1)C |
| Title of publication | Structural, theoretic and spectroscopic analysis of 2-methyl-5-nitroaniline salts with various inorganic acids |
| Authors of publication | Medviediev, Volodymyr; Daszkiewicz, Marek |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| a | 6.5954 ± 0.0002 Å |
| b | 8.7764 ± 0.0002 Å |
| c | 8.8564 ± 0.0003 Å |
| α | 72.14 ± 0.002° |
| β | 84.002 ± 0.002° |
| γ | 81.83 ± 0.002° |
| Cell volume | 481.98 ± 0.03 Å3 |
| Cell temperature | 295 ± 1 K |
| Ambient diffraction temperature | 295 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0253 |
| Residual factor for significantly intense reflections | 0.0221 |
| Weighted residual factors for significantly intense reflections | 0.0483 |
| Weighted residual factors for all reflections included in the refinement | 0.0495 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.079 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 225414 (current) | 2019-11-09 | cif/ hkl/ Adding structures of 2108515, 2108516, 2108517, 2108518, 2108519, 2108520 via cif-deposit CGI script. |
2108516.cif 2108516.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.