Information card for entry 4000676

Structure parameters

• Formula: C42 H26
• Calculated formula: C42 H26
• SMILES: c1ccc(cc1)[C@]12c3ccccc3c3c2c2[C@](c4c1cccc4)(c1ccccc1)c1c(c2c2c3cccc2)cccc1
• Title of publication: Field Effect Studies on Rubrene and Impurities of Rubrene
• Authors of publication: Roswitha Zeis; Celine Besnard; Theo Siegrist; Carl Schlockermann; Xiaoliu Chi; Christian Kloc
• Journal of publication: Chem. Mater.
• Year of publication: 2006
• Journal volume: 18
• Journal issue: 2
• Pages of publication: 244 - 248
• a: 10.315 ± 0.004 Å
• b: 12.055 ± 0.004 Å
• c: 12.583 ± 0.005 Å
• α: 92.83 ± 0.03°
• β: 84.46 ± 0.03°
• γ: 116.99 ± 0.04°
• Cell volume: 1387.7 ± 1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2876
• Residual factor for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections: 0.1806
• Weighted residual factors for significantly intense reflections: 0.1229
• Weighted residual factors for all reflections included in the refinement: 0.1229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1536
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No