Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7053969
Preview
| Coordinates | 7053969.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Compound 3 |
|---|---|
| Formula | C20 H22 Cl2 N2 |
| Calculated formula | C20 H22 Cl2 N2 |
| SMILES | c1c([C@@H]([C@@H](/N=C/C=N/[C@@H]([C@@H](c2ccccc2)Cl)C)C)Cl)cccc1 |
| Title of publication | 1,4-Dialkyl-1,4-diazabutadienes: their reactions with aluminum and indium halides |
| Authors of publication | Rojas-Sáenz, Héctor; Suárez-Moreno, Galdina V.; Ramos-García, Iris; Duarte-Hernández, Angélica M.; Mijangos, Edgar; Peña-Hueso, Adrián; Contreras, Rosalinda; Flores-Parra, Angelina |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2014 |
| Journal volume | 38 |
| Journal issue | 1 |
| Pages of publication | 391 |
| a | 13.7371 ± 0.00004 Å |
| b | 6.922 ± 0.0002 Å |
| c | 20.0985 ± 0.00059 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1911.13 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P c a b |
| Hall space group symbol | -P 2bc 2ac |
| Residual factor for all reflections | 0.2867 |
| Residual factor for significantly intense reflections | 0.2517 |
| Weighted residual factors for significantly intense reflections | 0.6082 |
| Weighted residual factors for all reflections included in the refinement | 0.6407 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.986 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7053969.cif |
| 180093 | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/39. |
7053969.cif |
| 105664 | 2014-03-12 | cif/ Adding structures of 7053967, 7053968, 7053969, 7053970, 7053971, 7053972, 7053973, 7053974 via cif-deposit CGI script. |
7053969.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.