Information card for entry 4031012

Structure parameters

• Common name: (TTF3)(CuBr4)0.5(CuBr3)THF
• 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: 13.0614 ± 0.0006 Å
• b: 13.3435 ± 0.0006 Å
• c: 14.5787 ± 0.0007 Å
• α: 102.051 ± 0.006°
• β: 92.764 ± 0.006°
• γ: 116.503 ± 0.007°
• Cell volume: 2194.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0834
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No