Information card for entry 4312745

Structure parameters

• Formula: C12 H6 O S11
• Calculated formula: C12 H6 O S11
• SMILES: S(C)C1=C(SC)SC(S1)=C1SC(=S)C(S1)=C1SC2SC(=O)SC=2S1
• Title of publication: One-Dimensional CuBr42- Ion Array and CuBr3- Ion Chain Included in the π Conducting Framework Composed of Bis(methylthio)tetrathiafulvalenothioquinone- -1,3-dithiocarbonatodithiolemethide Molecules
• Authors of publication: Takuya Matsumoto; Yohsuke Kamada; Toyonari Sugimoto; Toshiji Tada; Satoru Noguchi; Hiroyuki Nakazumi; Takashi Kawakami; Kizashi Yamaguchi; Motoo Shiro
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 8638 - 8645
• a: 8.395 ± 0.002 Å
• b: 14.273 ± 0.004 Å
• c: 16.517 ± 0.003 Å
• α: 91.1 ± 0.01°
• β: 103.56 ± 0.01°
• γ: 101.68 ± 0.01°
• Cell volume: 1879.5 ± 0.8 ų
• Cell temperature: 173.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No