Information card for entry 1556807

Structure parameters

• Common name: Rubrene
• Formula: C42 H28
• Calculated formula: C42 H28
• SMILES: c12c(c(c3c(c1c1ccccc1)cccc3)c1ccccc1)c(c1c(c2c2ccccc2)cccc1)c1ccccc1
• Title of publication: Quantitative analysis of intermolecular interactions in orthorhombic rubrene.
• Authors of publication: Hathwar, Venkatesha R.; Sist, Mattia; Jørgensen, Mads R V; Mamakhel, Aref H.; Wang, Xiaoping; Hoffmann, Christina M.; Sugimoto, Kunihisa; Overgaard, Jacob; Iversen, Bo Brummerstedt
• Journal of publication: IUCrJ
• Year of publication: 2015
• Journal volume: 2
• Journal issue: Pt 5
• Pages of publication: 563 - 574
• a: 26.8106 ± 0.0003 Å
• b: 7.1602 ± 0.0001 Å
• c: 14.2029 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2726.52 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 2
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c e
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for all reflections included in the refinement: 0.055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.502
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No