Information card for entry 1550998

Structure parameters

• Formula: C20 H24 Br2 S2
• Calculated formula: C20 H24 Br2 S2
• SMILES: Brc1c2cc(Br)c(c1)CSCC13CC4(CSC2)CC(CC(C4)C1)C3
• Title of publication: β-Strand Inspired Bifacial π-Conjugated Polymers
• Authors of publication: Chaudhuri, Saikat; Mohanan, Manikandan; Willems, Andreas V.; Bertke, Jeffery A.; Gavvalapalli , Nagarjuna
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 10.1337 ± 0.001 Å
• b: 12.5991 ± 0.0013 Å
• c: 30.3 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3868.6 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0433
• Weighted residual factors for all reflections included in the refinement: 0.0446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No