Information card for entry 1549105

Structure parameters

• Formula: C40 H53 O2 S4
• Calculated formula: C40 H52 O2 S4
• Title of publication: Effects of Side-Chain Topology on Aggregation of Conjugated Polymers
• Authors of publication: McDearmon, Brenden; Lim, Eunhee; Lee, In-Hwan; Kozycz, Lisa M.; O’Hara, Kathryn; Robledo, P. Isaac; Venkatesan, Naveen R.; Chabinyc, Michael L.; Hawker, Craig J.
• Journal of publication: Macromolecules
• Year of publication: 2018
• Journal volume: 51
• Journal issue: 7
• Pages of publication: 2580
• a: 8.8413 ± 0.0015 Å
• b: 22.709 ± 0.003 Å
• c: 27.979 ± 0.005 Å
• α: 90°
• β: 94.615 ± 0.006°
• γ: 90°
• Cell volume: 5599.3 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.3332
• Residual factor for significantly intense reflections: 0.1312
• Weighted residual factors for significantly intense reflections: 0.253
• Weighted residual factors for all reflections included in the refinement: 0.3455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No