Information card for entry 1558682

Structure parameters

• Formula: C36 H20 O6 S3
• Calculated formula: C36 H20 O6 S3
• SMILES: S1(=O)(=O)c2ccccc2c2c1cc(cc2)c1ccc2c(S(=O)(=O)c3c2ccc(c3)c2cc3S(=O)(=O)c4c(c3cc2)cccc4)c1
• Title of publication: Structure-activity relationships in well-defined conjugated oligomer photocatalysts for hydrogen production from water
• Authors of publication: Aitchison, Catherine M.; Sachs, Michael; Little, Marc; Wilbraham, Liam; Brownbill, Nick J.; Kane, Chris; Blanc, Frédéric; Zwijnenburg, Martijn; Durrant, James; Sprick, Reiner Sebastian; Cooper, Andrew
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 7.6704 ± 0.0019 Å
• b: 16.878 ± 0.003 Å
• c: 23.693 ± 0.005 Å
• α: 71.258 ± 0.016°
• β: 84.16 ± 0.02°
• γ: 78.786 ± 0.018°
• Cell volume: 2846.7 ± 1.1 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1546
• Residual factor for significantly intense reflections: 0.0854
• Weighted residual factors for significantly intense reflections: 0.2218
• Weighted residual factors for all reflections included in the refinement: 0.2427
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No