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Information card for entry 7214887
Preview
| Coordinates | 7214887.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H16 Br Cl N4 O5 S |
|---|---|
| Calculated formula | C19 H16 Br Cl N4 O5 S |
| SMILES | Brc1ccc(c2nc3c4ccc[nH]c4c4c(c3[nH+]2)cccn4)s1.C(C)O.Cl(=O)(=O)(=O)[O-] |
| Title of publication | Comparative structural and spectral analyses for mononuclear and dinuclear metal complexes of 2-thiophen and 2-(5-bromothiophen) imidazo[4,5-f][1,10]phenanthroline |
| Authors of publication | Xu, Feng; Peng, Yu-Xin; Hu, Bin; Tao, Tao; Huang, Wei |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 23 |
| Pages of publication | 8023 |
| a | 15.333 ± 0.011 Å |
| b | 8.37 ± 0.008 Å |
| c | 17.857 ± 0.013 Å |
| α | 90° |
| β | 111.57 ± 0.03° |
| γ | 90° |
| Cell volume | 2131 ± 3 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0614 |
| Residual factor for significantly intense reflections | 0.0487 |
| Weighted residual factors for significantly intense reflections | 0.1275 |
| Weighted residual factors for all reflections included in the refinement | 0.133 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7214887.cif |
| 180479 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/48. |
7214887.cif |
| 110988 | 2014-04-20 | cif/ Adding structures of 7214885, 7214886, 7214887, 7214888, 7214889, 7214890, 7214891, 7214892, 7214893, 7214894 via cif-deposit CGI script. |
7214887.cif |
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Users of the data should acknowledge the original authors of the
structural data.