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Information card for entry 7209968
Preview
| Coordinates | 7209968.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H11 Br Cu N4 O2 |
|---|---|
| Calculated formula | C12 H11 Br Cu N4 O2 |
| SMILES | Brc1cc2c(O[Cu]3([OH]CC([N]3=C2)C)N=C=NC#N)cc1 |
| Title of publication | Homochiral crystallization of single-stranded helical coordination polymers: generated by the structure of auxiliary ligands or spontaneous symmetry breaking |
| Authors of publication | Ding, Shuai; Gao, Yanfei; Ji, Yufei; Wang, Yanqin; Liu, Zhiliang |
| Journal of publication | CrystEngComm |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 28 |
| Pages of publication | 5598 |
| a | 9.518 ± 0.004 Å |
| b | 11.058 ± 0.004 Å |
| c | 14.814 ± 0.006 Å |
| α | 92.275 ± 0.007° |
| β | 105.925 ± 0.007° |
| γ | 109.584 ± 0.006° |
| Cell volume | 1397.6 ± 1 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1529 |
| Residual factor for significantly intense reflections | 0.0659 |
| Weighted residual factors for significantly intense reflections | 0.1619 |
| Weighted residual factors for all reflections included in the refinement | 0.1906 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7209968.cif |
| 180430 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/99. |
7209968.cif |
| 122713 | 2014-09-02 | cif/7 Fixing wrong formula/Z values. |
7209968.cif |
| 86886 | 2013-07-12 | cif/ Adding structures of 7209964, 7209965, 7209966, 7209967, 7209968, 7209969 via cif-deposit CGI script. |
7209968.cif |
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Users of the data should acknowledge the original authors of the
structural data.