Information card for entry 1518665

Structure parameters

• Formula: C66 H52 S4
• Calculated formula: C66 H52 S4
• SMILES: s1c2c(cc1)CCCCCCCc1c(scc1)C#Cc1c3c(c(C#Cc4sccc4CCCCCCCc4c(scc4)C#Cc4c5c(c(C#C2)c2ccccc42)cccc5)c2ccccc12)cccc3
• Title of publication: Highly bent crystals formed by restrained π-stacked columns connected via alkylene linkers with variable conformations
• Authors of publication: Chou, Chih-Ming; Nobusue, Shunpei; Saito, Shohei; Inoue, Daishi; Hashizume, Daisuke; Yamaguchi, Shigehiro
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 4
• Pages of publication: 2354
• a: 20.0834 ± 0.0007 Å
• b: 5.2324 ± 0.0002 Å
• c: 24.6005 ± 0.0008 Å
• α: 90°
• β: 109.019 ± 0.0015°
• γ: 90°
• Cell volume: 2444.01 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1681
• Weighted residual factors for all reflections included in the refinement: 0.1873
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No