Information card for entry 2022709

Structure parameters

• Common name: CF3 AD Rubrene
• Chemical name: 5,11-Diphenyl-6,12-bis[4-(trifluoromethyl)phenyl]tetracene
• Formula: C44 H26 F6
• Calculated formula: C44 H26 F6
• Title of publication: Two new cases of polymorphism in diagonally substituted rubrene derivatives.
• Authors of publication: Clapham, Margaret L.; Douglas, Christopher J.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: Pt 4
• Pages of publication: 406 - 409
• a: 7.0808 ± 0.0003 Å
• b: 8.3978 ± 0.0004 Å
• c: 13.4212 ± 0.0005 Å
• α: 88.234 ± 0.002°
• β: 80.559 ± 0.001°
• γ: 81.623 ± 0.002°
• Cell volume: 778.84 ± 0.06 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes