Information card for entry 1550999

Structure parameters

• Formula: C16 H20 Br2 S2
• Calculated formula: C15.9992 H19.9986 Br2 S2
• SMILES: Brc1c2cc(Br)c(c1)CSCC1CCC(CSC2)CC1
• 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: 12.542 ± 0.0006 Å
• b: 9.1015 ± 0.0005 Å
• c: 28.8047 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3288.1 ± 0.3 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: 0.0184
• Residual factor for significantly intense reflections: 0.0173
• Weighted residual factors for significantly intense reflections: 0.0405
• Weighted residual factors for all reflections included in the refinement: 0.0409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No