Information card for entry 1550375

Structure parameters

• Formula: C77 H51.5 Cl6 S5
• Calculated formula: C77 H51.5 Cl6 S5
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.s1c(c2c(c3c4c5c6c7c8c5c(cc(c8cc(c7cc(c6c3)c3ccccc3c3sc(cc3)C)c3ccccc3c3sc(cc3)C)c3ccccc3c3sc(cc3)C)c(c4)c3ccccc3c3sc(cc3)C)cccc2)ccc1C
• Title of publication: Synthesis and Structural Features of Thiophene-fused Analogues of Warped Nanographene and Quintuple Helicene
• Authors of publication: Lin, Hsing-An; Kato, Kenta; Segawa, Yasutomo; Scott, Lawrence T.; Itami, Kenichiro
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 21.7713 ± 0.0006 Å
• b: 21.459 ± 0.0006 Å
• c: 27.4874 ± 0.0007 Å
• α: 90°
• β: 92.893 ± 0.003°
• γ: 90°
• Cell volume: 12825.5 ± 0.6 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.1146
• Residual factor for significantly intense reflections: 0.0899
• Weighted residual factors for significantly intense reflections: 0.2491
• Weighted residual factors for all reflections included in the refinement: 0.2702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No