Information card for entry 4001952

Structure parameters

• Common name: 11253b
• Formula: C44 H32
• Calculated formula: C44 H32
• SMILES: c1(c2ccccc2c(c2c(c3ccccc3c(c12)c1ccccc1)c1ccccc1)c1ccc(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: 15.2045 ± 0.0008 Å
• b: 13.901 ± 0.0008 Å
• c: 14.3104 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3024.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No