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Information card for entry 7220113
Preview
| Coordinates | 7220113.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C57.25 H48.5 Cl2.5 Cu2 Fe2 I2 Se4 |
|---|---|
| Calculated formula | C57 H48 Cl2 Cu2 Fe2 I2 Se4 |
| SMILES | [Se]12[Cu]34([I][Cu]54([Se]4CC(Cc6c7ccccc7cc7c6cccc7)C[Se]5[c]56[cH]7[Fe]89%10%11%12%135([cH]([cH]78)[cH]6%13)[cH]5[c]4%10[cH]9[cH]%11[cH]%125)[I]3)[Se](CC(C1)Cc1c3c(cccc3)cc3c1cccc3)[c]13[cH]4[Fe]56789%101([cH]1[cH]7[cH]6[cH]8[c]251)[cH]4[cH]%10[cH]39.ClCCl |
| Title of publication | Anthracene-based ferrocenylselenoethers: syntheses, crystal structures, Cu(I) complexes and sensoring property |
| Authors of publication | Liu, Yu-Qing; Ji, Wei; Zhou, Hai-Yan; Li, Yu; Jing, Su; Zhu, Dunru; Zhang, jian |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 22.7372 ± 0.0013 Å |
| b | 7.6135 ± 0.0004 Å |
| c | 32.6719 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5655.8 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0758 |
| Residual factor for significantly intense reflections | 0.0575 |
| Weighted residual factors for significantly intense reflections | 0.1383 |
| Weighted residual factors for all reflections included in the refinement | 0.1475 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.04 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
7220113.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
7220113.cif |
| 135723 | 2015-05-08 | cif/ Adding structures of 7220107, 7220108, 7220109, 7220110, 7220111, 7220112, 7220113 via cif-deposit CGI script. |
7220113.cif |
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Users of the data should acknowledge the original authors of the
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