Information card for entry 7244421

Structure parameters

• Chemical name: 4-cyanophenyl 4-(methylthio)benzoate
• Formula: C15 H11 N O2 S
• Calculated formula: C15 H11 N O2 S
• SMILES: S(C)c1ccc(cc1)C(=O)Oc1ccc(cc1)C#N
• 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: 6.728 ± 0.003 Å
• b: 9.172 ± 0.005 Å
• c: 10.765 ± 0.006 Å
• α: 106.416 ± 0.014°
• β: 91.946 ± 0.013°
• γ: 91.011 ± 0.01°
• Cell volume: 636.6 ± 0.6 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 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: 0.0551
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No