Information card for entry 4031014

Structure parameters

• 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 ų
• 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