Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2311463
Preview
| Coordinates | 2311463.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Hexamethylenetetraminium 2-chloro-4-nitro-benzoate |
|---|---|
| Formula | C13 H16 Cl N5 O4 |
| Calculated formula | C13 H16 Cl N5 O4 |
| SMILES | C1[NH+]2CN3CN1CN(C3)C2.c1(c(cc(cc1)N(=O)=O)Cl)C(=O)[O-] |
| Title of publication | Stoichiometric and polymorphic salts of hexa-methyl-ene-tetra-minium and 2-chloro-4-nitro-benzoate. |
| Authors of publication | Lemmerer, Andreas; Motlaung, Xolani |
| Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 11 |
| Pages of publication | 1630 - 1635 |
| a | 5.9049 ± 0.0001 Å |
| b | 21.933 ± 0.0004 Å |
| c | 12.0194 ± 0.0002 Å |
| α | 90° |
| β | 103.445 ± 0.001° |
| γ | 90° |
| Cell volume | 1514 ± 0.05 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0269 |
| Residual factor for significantly intense reflections | 0.0256 |
| Weighted residual factors for significantly intense reflections | 0.0651 |
| Weighted residual factors for all reflections included in the refinement | 0.0659 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311463.cif |
| 245903 | 2019-12-25 | cif/ Adding structures of 2311461, 2311462, 2311463, 2311464 via cif-deposit CGI script. |
2311463.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.