Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1544231
Preview
| Coordinates | 1544231.cif |
|---|---|
| Structure factors | 1544231.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | <i>N</i>,<i>N</i>-Dicyclohexylnitramine |
|---|---|
| Chemical name | <i>N</i>-Cyclohexyl-<i>N</i>-nitrocyclohexanamine |
| Formula | C12 H22 N2 O2 |
| Calculated formula | C12 H22 N2 O2 |
| SMILES | O=N(=O)N(C1CCCCC1)C1CCCCC1 |
| Title of publication | <i>N</i>,<i>N</i>-Dicyclohexylnitramine |
| Authors of publication | Gajda, Katarzyna; Dziuk, Błażej; Daszkiewicz, Zdzisław; Zarychta, Bartosz |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 9 |
| Pages of publication | x161513 |
| a | 5.9136 ± 0.0001 Å |
| b | 19.1658 ± 0.0004 Å |
| c | 10.8946 ± 0.0002 Å |
| α | 90° |
| β | 91.852 ± 0.002° |
| γ | 90° |
| Cell volume | 1234.14 ± 0.04 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0464 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0808 |
| Weighted residual factors for all reflections included in the refinement | 0.0841 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| 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. |
1544231.cif 1544231.hkl |
| 186864 | 2016-10-01 | cif/ hkl/ Adding structures of 1544231 via cif-deposit CGI script. |
1544231.cif 1544231.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.