Information card for entry 1558675

Structure parameters

• Formula: C12 H8 O2 S
• Calculated formula: C12 H8 O2 S
• SMILES: c12ccccc1c1c(S2(=O)=O)cccc1
• 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: 10.1221 ± 0.0008 Å
• b: 13.8377 ± 0.0011 Å
• c: 7.1345 ± 0.0005 Å
• α: 90°
• β: 91.65 ± 0.002°
• γ: 90°
• Cell volume: 998.89 ± 0.13 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No