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Information card for entry 4031014
Preview
| Coordinates | 4031014.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (TTF4)(CuBr4) |
|---|---|
| Chemical name | (TTF4)(CuBr4) |
| Formula | C34 H28 Br4 Cu O4 S8 |
| Calculated formula | C34 H28 Br4 Cu O4 S8 |
| SMILES | C1(SC(=C(S1)Sc1ccc(cc1)OC)Sc1ccc(OC)cc1)=C1SC(=C(S1)Sc1ccc(cc1)OC)Sc1ccc(OC)cc1.Br[Cu](Br)([Br-])[Br-] |
| Title of publication | Copper ion salts of arylthiotetrathiafulvalenes: synthesis, structure diversity and magnetic properties. |
| Authors of publication | Ma, Longfei; Sun, Jibin; Lu, Xiaofeng; Zhang, Shangxi; Qi, Hui; Liu, Lei; Shao, Yongliang; Shao, Xiangfeng |
| Journal of publication | Beilstein journal of organic chemistry |
| Year of publication | 2015 |
| Journal volume | 11 |
| Pages of publication | 850 - 859 |
| a | 12.9103 ± 0.0008 Å |
| b | 19.5008 ± 0.0005 Å |
| c | 16.3696 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4121.2 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.1377 |
| Residual factor for significantly intense reflections | 0.0516 |
| Weighted residual factors for significantly intense reflections | 0.0704 |
| Weighted residual factors for all reflections included in the refinement | 0.0943 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| 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. |
4031014.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. |
4031014.cif |
| 140296 | 2015-07-05 | cif/ Updating files of 4031010, 4031011, 4031012, 4031013, 4031014, 4031015, 4031016, 4031017 Original log message: Adding full bibliography for 4031010--4031017.cif. |
4031014.cif |
| 137077 | 2015-05-21 | cif/ Adding structures of 4031010, 4031011, 4031012, 4031013, 4031014, 4031015, 4031016, 4031017 via cif-deposit CGI script. |
4031014.cif |
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Users of the data should acknowledge the original authors of the
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