Information card for entry 4022702

Structure parameters

• Chemical name: cis-1-(5',5")-{9,10-Bis(4-methylthio-1,3-dithiol-2-ylidene) -9,10-dihydroanthracene}-2,8-dithiacyclo-octaphane, dichloromethane sesquisolvate
• Formula: C28.5 H27 Cl3 S8
• Calculated formula: C28.5 H26.5 Cl3 S8
• Title of publication: Thiolated π-Extended Tetrathiafulvalenes: Versatile Multifunctional π-Systems
• Authors of publication: Christian A. Christensen; Andrei S. Batsanov; Martin R. Bryce
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 1301 - 1308
• a: 12.668 ± 0.002 Å
• b: 15.949 ± 0.003 Å
• c: 17.336 ± 0.003 Å
• α: 91.89 ± 0.01°
• β: 90.39 ± 0.01°
• γ: 109.02 ± 0.01°
• Cell volume: 3309 ± 1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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 all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No