Information card for entry 4029668

Structure parameters

• Formula: C54 H40 F4 O2 S6
• Calculated formula: C54 H40 F4 O2 S6
• Title of publication: Redox-Driven Molecular Switches Consisting of Bis(benzodithiolyl)bithienyl Scaffold and Mesogenic Moieties: Synthesis and Complexes with Liquid Crystalline Polymer.
• Authors of publication: Ohtake, Toshihiro; Tanaka, Hideki; Matsumoto, Tetsuro; Kimura, Mutsumi; Ohta, Akira
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 14
• Pages of publication: 6590 - 6602
• a: 7.2094 ± 0.0009 Å
• b: 16.0529 ± 0.0017 Å
• c: 20.751 ± 0.002 Å
• α: 72.471 ± 0.003°
• β: 89.382 ± 0.003°
• γ: 79.536 ± 0.003°
• Cell volume: 2249.5 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No