Information card for entry 7244422

Structure parameters

• Chemical name: 1,4-phenylene bis(4-(methylthio)benzoate)
• Formula: C44 H36 O8 S4
• Calculated formula: C44 H36 O8 S4
• Title of publication: Effects of alkylthio groups on phase transitions of organic molecules and liquid crystals: a comparative study with alkyl and alkoxy groups
• Authors of publication: Arakawa, Yuki; Ishida, Yuko; Shiba, Takuma; Igawa, Kazunobu; Sasaki, Shunsuke; Tsuji, Hideto
• Journal of publication: CrystEngComm
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 10
• Pages of publication: 1877 - 1890
• a: 22.6272 ± 0.0012 Å
• b: 5.4014 ± 0.0003 Å
• c: 7.6641 ± 0.0004 Å
• α: 90°
• β: 95.178 ± 0.005°
• γ: 90°
• Cell volume: 932.87 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0344
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No