Information card for entry 4022700

Structure parameters

• Chemical name: 9,10-Bis[4,5-bis(2-hydroxyethylthio)-1,3-dithiol-2-ylidene]-9,10 -dihydroanthracene, acetonitrile solvate
• Formula: C31 H32.5 N1.5 O4 S8
• Calculated formula: C30.6 H28 N0.5 O4 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: 28.049 ± 0.004 Å
• b: 17.779 ± 0.002 Å
• c: 14.054 ± 0.002 Å
• α: 90°
• β: 104.92 ± 0.01°
• γ: 90°
• Cell volume: 6772.2 ± 1.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1407
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1978
• Weighted residual factors for all reflections included in the refinement: 0.233
• Goodness-of-fit parameter for all reflections included in the refinement: 1.347
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No