Information card for entry 4031011

Structure parameters

• Common name: (TTF2)(CuBr4)
• Chemical name: (TTF2)(CuBr4)
• Formula: C34 H28 Br4 Cu S8
• Calculated formula: C34 H28 Br4 Cu S8
• SMILES: C1(SC(=C(S1)Sc1ccccc1C)Sc1ccccc1C)=C1SC(=C(S1)Sc1ccccc1C)Sc1ccccc1C.[Cu](Br)(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: 13.9096 ± 0.0007 Å
• b: 14.1046 ± 0.0007 Å
• c: 21.077 ± 0.001 Å
• α: 90°
• β: 107.985 ± 0.006°
• γ: 90°
• Cell volume: 3933 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1102
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No