Information card for entry 1518663

Structure parameters

• Formula: C68 H56 Cl2 S4
• Calculated formula: C68 H56 Cl2 S4
• SMILES: ClCCCl.s1ccc2CCCCCCCc3c(scc3)C#Cc3c4ccccc4c(c4c3cccc4)C#Cc3sccc3CCCCCCCc3c(scc3)C#Cc3c4c(c(c5c3cccc5)C#Cc12)cccc4
• 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: 7.6706 ± 0.0011 Å
• b: 17.4871 ± 0.0015 Å
• c: 20.506 ± 0.003 Å
• α: 90°
• β: 100.272 ± 0.005°
• γ: 90°
• Cell volume: 2706.5 ± 0.6 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No