Information card for entry 1518661

Structure parameters

• Formula: C64 H48 S4
• Calculated formula: C64 H48 S4
• SMILES: s1c2c(cc1)CCCCCCc1c(scc1)C#Cc1c3ccccc3c(c3ccccc13)C#Cc1sccc1CCCCCCc1c(scc1)C#Cc1c3c(cccc3)c(c3ccccc13)C#C2
• 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: 20.159 ± 0.002 Å
• b: 5.0166 ± 0.0005 Å
• c: 25.728 ± 0.003 Å
• α: 90°
• β: 109.164 ± 0.004°
• γ: 90°
• Cell volume: 2457.7 ± 0.5 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0948
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1318
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No