Information card for entry 7212934

Structure parameters

• Formula: C76 H46 Cl6
• Calculated formula: C76 H46 Cl6
• Title of publication: Synthesis, structure, and optoelectronic properties of a new twistacene 1,2,3,4,6,13-hexaphenyl-7 : 8,11 : 12-bisbenzo-pentacene
• Authors of publication: Xiao, Jinchong; Divayana, Yoga; Zhang, Qichun; Doung, Hieu M.; Zhang, Hua; Boey, Freddy; Sun, Xiao Wei; Wudl, Fred
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2010
• Journal volume: 20
• Journal issue: 37
• Pages of publication: 8167
• a: 8.0402 ± 0.0004 Å
• b: 18.326 ± 0.0009 Å
• c: 38.1833 ± 0.0018 Å
• α: 90°
• β: 91.227 ± 0.001°
• γ: 90°
• Cell volume: 5624.8 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• 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: 0.1233
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No