Information card for entry 4031015

Structure parameters

• Common name: (TTF5)(Cu2Br6)
• Chemical name: (TTF5)(Cu2Br6)
• Formula: C34 H28 Br6 Cu2 O4 S8
• Calculated formula: C34 H28 Br6 Cu2 O4 S8
• SMILES: C1(SC(=C(S1)Sc1cc(OC)ccc1)Sc1cc(ccc1)OC)=C1SC(=C(S1)Sc1cc(OC)ccc1)Sc1cc(ccc1)OC.[Cu]1(Br)([Br][Cu]([Br]1)(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: 8.8766 ± 0.0005 Å
• b: 11.3774 ± 0.0005 Å
• c: 12.1805 ± 0.0005 Å
• α: 92.375 ± 0.003°
• β: 105.574 ± 0.004°
• γ: 112.882 ± 0.004°
• Cell volume: 1076.89 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0382
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No