Information card for entry 4321253

Structure parameters

• Formula: C13 H9 Br2 Cu N S9
• Calculated formula: C13 H9 Br2 Cu N S9
• SMILES: Br[Cu](Br)[S]=C1C(SC(S1)=C1SC2=C(SCCS2)S1)=C1SC=CS1.N#CC
• Title of publication: 1:1 Complexes of Dimethylthio- and Ethylenedithio-tetrathiafulvalenothioquinone- 1,3-dithiolemethides with CuBr2 as a New Type of π/d Molecular System
• Authors of publication: Masaki Iwamatsu; Tsuyoshi Kominami; Kazumasa Ueda; Toyonari Sugimoto; Tomohiro Adachi; Hideo Fujita; Harukazu Yoshino; Yoshiyuki Mizuno; Keizo Murata; Motoo Shiro
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 3810 - 3815
• a: 7.451 ± 0.001 Å
• b: 24.964 ± 0.003 Å
• c: 11.983 ± 0.002 Å
• α: 90°
• β: 99.9 ± 0.01°
• γ: 90°
• Cell volume: 2195.7 ± 0.5 ų
• Cell temperature: 298.2 K
• Ambient diffraction temperature: 298.2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections: 0.957
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No