Information card for entry 2007023

Structure parameters

• Formula: C27 H31 Br2 N O S8
• Calculated formula: C27 H31 Br2 N O S8
• SMILES: C1(=C(C)SC(S1)=C1SC(=C(C)S1)C)C.C1(SC(=C(C)S1)C)=C1SC(=C(S1)C)C.N#Cc1ccccc1.O.[Br-].[Br-]
• Title of publication: Tetramethyltetrathiafulvalenium Bromide Benzonitrile Water Solvate
• Authors of publication: Honda, Kazumasa; Takasaki, Satoshi; Yamada, Jun-ichi; Nakatsuji, Shin-ichi; Anzai, Hiroyuki
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 261 - 264
• a: 23.424 ± 0.004 Å
• b: 9.689 ± 0.004 Å
• c: 14.47 ± 0.003 Å
• α: 90°
• β: 90.53 ± 0.02°
• γ: 90°
• Cell volume: 3283.9 ± 1.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1619
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections: 0.0739
• Weighted residual factors for significantly intense reflections: 0.0597
• Goodness-of-fit parameter for all reflections: 0
• Goodness-of-fit parameter for significantly intense reflections: 1.32
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No