Information card for entry 4022699

Structure parameters

• Chemical name: 9,10-Bis[4,5-bis(2-hydroxyethylthio)-1,3-dithiol-2-ylidene]-9,10 -dihydroanthracene, methanol solvate
• Formula: C30.5 H38 O6.5 S8
• Calculated formula: C30.3 H35.17 O6.29 S8
• SMILES: S1C(SC(=C1SCCO)SCCO)=C1c2ccccc2C(c2ccccc12)=C1SC(=C(S1)SCCO)SCCO.OC.OC.OC
• 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: 28.098 ± 0.002 Å
• b: 17.5203 ± 0.0017 Å
• c: 15.2068 ± 0.0012 Å
• α: 90°
• β: 107.25 ± 0.01°
• γ: 90°
• Cell volume: 7149.3 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.1178
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.2815
• Weighted residual factors for all reflections included in the refinement: 0.3032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.389
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No