Information card for entry 1558678

Structure parameters

• Formula: C15 H14
• Calculated formula: C15 H14
• SMILES: c12ccccc1c1ccccc1C2(C)C
• 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: 21.5488 ± 0.0014 Å
• b: 21.5488 ± 0.0014 Å
• c: 9.6725 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4491.4 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 2
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No