Information card for entry 2225815

Structure parameters

• Chemical name: 6,7-Bis(methylsulfanyl)-2,3-[(3,6,9-trioxaundecane-1,11- diyl)bis(sulfanediylmethylene)]-1,4,5,8-tetrathiafulvalene
• Formula: C18 H26 O3 S8
• Calculated formula: C18 H26 O3 S8
• SMILES: CSC1=C(SC(=C2SC3=C(CSCCOCCOCCOCCSC3)S2)S1)SC
• Title of publication: 6,7-Bis(methylsulfanyl)-2,3-[(3,6,9-trioxaundecane-1,11-diyl)bis(sulfanediylmethylene)]-1,4,5,8-tetrathiafulvalene
• Authors of publication: Hou, Rui-Bin; Li, Bao; Yin, Bing-Zhu; Wu, Li-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1044
• a: 9.715 ± 0.005 Å
• b: 11.585 ± 0.007 Å
• c: 12.548 ± 0.005 Å
• α: 98.37 ± 0.02°
• β: 112.112 ± 0.018°
• γ: 103.94 ± 0.02°
• Cell volume: 1225.2 ± 1.1 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.0545
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes