Information card for entry 4037525

Structure parameters

• Formula: C66 H50 S4
• Calculated formula: C66 H50 S4
• SMILES: c1(cc2c(c3cccc4c3c3c5c6c4cccc6c4sc(c6c7c(sc8c9cccc%10c%11cccc%12c%13c(cc(s%13)CCCC)c%13c(c%11%12)c(c9%10)c(c78)c(c5c46)c%13c23)CCCC)CCCC)s1)CCCC
• Title of publication: Laterally π-Extended Dithia[6]helicenes with Heptagons: Saddle-Helix Hybrid Molecules.
• Authors of publication: Fujikawa, Takao; Segawa, Yasutomo; Itami, Kenichiro
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 15
• Pages of publication: 7745 - 7749
• a: 20.5308 ± 0.001 Å
• b: 18.073 ± 0.007 Å
• c: 15.785 ± 0.007 Å
• α: 90°
• β: 127.463 ± 0.008°
• γ: 90°
• Cell volume: 4649 ± 3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• 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: 0.0613
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No