Information card for entry 4000675

Structure parameters

• Formula: C42 H30
• Calculated formula: C42 H30
• SMILES: C1(C(C(=C(c2ccccc2)c2ccccc2)C=1c1ccccc1)=C(c1ccccc1)c1ccccc1)c1ccccc1
• 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: 12.981 ± 0.003 Å
• b: 10.09 ± 0.002 Å
• c: 22.939 ± 0.005 Å
• α: 90°
• β: 91.3 ± 0.03°
• γ: 90°
• Cell volume: 3003.7 ± 1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.1146
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections: 0.0771
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0642
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1574
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No