Information card for entry 4031016

Structure parameters

• Common name: (TTF6)(CuBr2)(CH3CN)
• Chemical name: (TTF6)(CuBr2)(CH3CN)
• Formula: C40 H28 Br2 Cu N O8 S8
• Calculated formula: C40 H28 Br2 Cu N O8 S8
• 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: 8.0605 ± 0.0003 Å
• b: 11.117 ± 0.0007 Å
• c: 13.7852 ± 0.0006 Å
• α: 89.253 ± 0.004°
• β: 88.684 ± 0.004°
• γ: 80.707 ± 0.004°
• Cell volume: 1218.68 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1618
• Weighted residual factors for all reflections included in the refinement: 0.1853
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No