Information card for entry 7233704

Structure parameters

• Formula: C44 H26 N2
• Calculated formula: C44 H26 N2
• Title of publication: Connecting molecule oxidation to single crystal structural and charge transport properties in rubrene derivatives
• Authors of publication: S. Uttiya; L. Miozzo; E. M. Fumagalli; S. Bergantin; R. Ruffo; M. Parravicini; A. Papagni; M. Moret; A. Sassella
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2014
• Journal volume: 2
• Pages of publication: 4147 - 4155
• a: 14.9125 ± 0.0006 Å
• b: 7.1151 ± 0.0002 Å
• c: 14.4263 ± 0.0004 Å
• α: 90°
• β: 98.099 ± 0.002°
• γ: 90°
• Cell volume: 1515.42 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1016
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No