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Information card for entry 1512794
Preview
| Coordinates | 1512794.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C44 H32 Cd N6 O6 S4 |
|---|---|
| Calculated formula | C44 H32 Cd N6 O6 S4 |
| SMILES | [Cd]1234([n]5cc(cc6ccc7cc(c[n]1c7c56)c1c(C)ccs1)c1c(C)ccs1)([n]1cc(cc5ccc6cc(c[n]2c6c15)c1c(C)ccs1)c1c(C)ccs1)(ON(=[O]3)=O)[O]=N(=O)O4 |
| Title of publication | Variation of cis/trans configuration of 3,8-dithiophen and 3,8-di-3-methylthiophen-substituted 1,10-phenanthroline in their cadmium(II) nitrate complexes originating from substituent and anionic effects |
| Authors of publication | Bin Hu; Qian-Qian Liu; Tao Tao, Kun Zhang; Jiao Geng, Wei Huang |
| Journal of publication | Inorganica Chimica Acta |
| Year of publication | 2013 |
| Journal volume | 394 |
| Pages of publication | 576 - 582 |
| a | 10.5098 ± 0.0009 Å |
| b | 14.7423 ± 0.0013 Å |
| c | 14.9092 ± 0.0013 Å |
| α | 110.766 ± 0.001° |
| β | 91.2 ± 0.001° |
| γ | 101.075 ± 0.001° |
| Cell volume | 2109.7 ± 0.3 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 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 | 0.0844 |
| Residual factor for significantly intense reflections | 0.0565 |
| Weighted residual factors for significantly intense reflections | 0.1284 |
| Weighted residual factors for all reflections included in the refinement | 0.1417 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.963 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1512794.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1512794.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1512794.cif |
| 90879 | 2013-11-20 | cif/ Adding structures of 1512794 via cif-deposit CGI script. |
1512794.cif |
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