Information card for entry 2016284

Structure parameters

• Chemical name: bis[2,3-bis(aminocarbonyl)-8,9-bis(methylsulfanyl)tetrathiafulvalenium] di-μ-bromido-bis[bromidocopper(II)]
• Formula: C20 H20 Br4 Cu2 N4 O4 S12
• Calculated formula: C20 H20 Br4 Cu2 N4 O4 S12
• SMILES: C1(=C(SC(=C2SC(=C(S2)SC)SC)S1)C(=O)N)C(=O)N.[Br]1[Cu]2(Br)[Br][Cu]12Br.C1(=C(SC(=C2SC(=C(S2)SC)SC)S1)C(=O)N)C(=O)N
• Title of publication: A new tetrathiafulvalene‒diamide cation salt with [Cu~2~Br~4~]^2{-^} anions
• Authors of publication: Lu, Wen; Zhu, Qin-Yu; Zhang, Yong; Lin, Xiao-Min; Dai, Jie
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 11
• Pages of publication: m496 - m498
• a: 9.3326 ± 0.0009 Å
• b: 10.098 ± 0.0009 Å
• c: 10.3272 ± 0.0009 Å
• α: 75.343 ± 0.007°
• β: 72.571 ± 0.006°
• γ: 81.242 ± 0.007°
• Cell volume: 895.25 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0343
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0659
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes