Information card for entry 2221630

Structure parameters

• Chemical name: Methyl 2,3-(3,6,9-trioxaundecane-1,11-diyldithio)-1,4,5,8- tetrathiafulvalene-6-carboxylate
• Formula: C16 H20 O5 S6
• Calculated formula: C16 H20 O5 S6
• SMILES: COC(=O)C1=CSC(=C2SC3=C(S2)SCCOCCOCCOCCS3)S1
• Title of publication: Methyl 2,3-(3,6,9-trioxaundecane-1,11-diyldithio)-1,4,5,8-tetrathiafulvalene-6-carboxylate
• Authors of publication: Hou, Rui-bin; Li, Bao; Yin, Bing-zhu; Wu, Li-xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1057
• a: 22.604 ± 0.005 Å
• b: 5.2048 ± 0.001 Å
• c: 17.801 ± 0.004 Å
• α: 90°
• β: 90.65 ± 0.03°
• γ: 90°
• Cell volume: 2094.1 ± 0.8 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes