Information card for entry 1558679

Structure parameters

• Formula: C24 H14 O4 S2
• Calculated formula: C24 H14 O4 S2
• SMILES: O=S1(=O)c2ccccc2c2c1cc(cc2)c1ccc2c3c(S(=O)(=O)c2c1)cccc3
• 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: 7.3833 ± 0.0013 Å
• b: 8.4946 ± 0.0016 Å
• c: 15.02 ± 0.003 Å
• α: 94.371 ± 0.005°
• β: 93.59 ± 0.006°
• γ: 90.853 ± 0.005°
• Cell volume: 937.3 ± 0.3 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: 0.1041
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1639
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No