Information card for entry 4001950

Structure parameters

• Common name: 10132
• Formula: C46 H36
• Calculated formula: C46 H36
• SMILES: Cc1ccc(cc1)c1c2ccccc2c(c2c1c(c1ccc(cc1)C)c1ccccc1c2c1ccc(cc1)C)c1ccc(cc1)C
• Title of publication: Rubrene-Based Single-Crystal Organic Semiconductors: Synthesis, Electronic Structure, and Charge-Transport Properties
• Authors of publication: McGarry, Kathryn A.; Xie, Wei; Sutton, Christopher; Risko, Chad; Wu, Yanfei; Young, Victor G.; Brédas, Jean-Luc; Frisbie, C. Daniel; Douglas, Christopher J.
• Journal of publication: Chemistry of Materials
• Year of publication: 2013
• Journal volume: 25
• Journal issue: 11
• Pages of publication: 2254
• a: 41.257 ± 0.006 Å
• b: 10.1464 ± 0.0014 Å
• c: 24.038 ± 0.004 Å
• α: 90°
• β: 96.739 ± 0.004°
• γ: 90°
• Cell volume: 9993 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• 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: 0.0919
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No