Information card for entry 7110825

Structure parameters

• Chemical name: hexakis{[tris(methylthio)tetrathiafulvalenyl]thiomethyl}benzene
• Formula: C66 H66 S48
• Calculated formula: C66 H64.152 S48
• Title of publication: A novel hexakis(tetrathiafulvalene) derivative: synthesis, structure and electrochemical properties
• Authors of publication: Christensen, Christian A.; Bryce, Martin R.; Batsanov, Andrei S.; Becher, Jan
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 5
• Pages of publication: 331
• a: 10.799 ± 0.003 Å
• b: 15.117 ± 0.001 Å
• c: 16.732 ± 0.005 Å
• α: 69.56 ± 0.01°
• β: 76.88 ± 0.01°
• γ: 77.89 ± 0.01°
• Cell volume: 2467.1 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No