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Information card for entry 4031013
Preview
Coordinates | 4031013.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | (TTF3)(CuBr4)0.5(CuBr3)THF |
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Chemical name | (TTF3)(CuBr4)0.5(CuBr3)THF |
Formula | C76 H72 Br10 Cu3 O2 S16 |
Calculated formula | C76 H72 Br10 Cu3 O2 S16 |
SMILES | C1(SC(=C(S1)Sc1ccc(cc1)C)Sc1ccc(cc1)C)=C1SC(=C(S1)Sc1ccc(cc1)C)Sc1ccc(cc1)C.[O]1(CCCC1)[Cu](Br)(Br)Br.Br[Cu](Br)([Br-])[Br-].C1(SC(=C(S1)Sc1ccc(cc1)C)Sc1ccc(cc1)C)=C1SC(=C(S1)Sc1ccc(cc1)C)Sc1ccc(cc1)C.[O]1(CCCC1)[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 | 13.1368 ± 0.0005 Å |
b | 13.4389 ± 0.0005 Å |
c | 14.8346 ± 0.0005 Å |
α | 101.664 ± 0.003° |
β | 93.457 ± 0.003° |
γ | 116.863 ± 0.004° |
Cell volume | 2253.37 ± 0.17 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 | 0.1236 |
Residual factor for significantly intense reflections | 0.0591 |
Weighted residual factors for significantly intense reflections | 0.1228 |
Weighted residual factors for all reflections included in the refinement | 0.1544 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4031013.html
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