Information card for entry 1558673

Structure parameters

• Formula: C25 H18
• Calculated formula: C25 H18
• SMILES: c1cccc(c1)c1cc2c(cc1)c1c(C2)cc(cc1)c1ccccc1
• 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: 7.9704 ± 0.0015 Å
• b: 5.7466 ± 0.001 Å
• c: 36.314 ± 0.007 Å
• α: 90°
• β: 95.924 ± 0.004°
• γ: 90°
• Cell volume: 1654.4 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No