Information card for entry 2108721

Structure parameters

• Formula: C25 H34 O2 S
• Calculated formula: C25 H34 O2 S
• SMILES: S(C(=O)c1ccc(OCCCCCCC)cc1)c1ccc(cc1)CCCCC
• Title of publication: Single crystal X-ray structure determination and temperature-dependent structural studies of the smectogenic compound 7OS5
• Authors of publication: Deptuch, Aleksandra; Jaworska-Gołab, Teresa; Kusz, Joachim; Ksiażek, Maria; Nagao, Keigo; Matsumoto, Takashi; Yamano, Akihito; Ossowska-Chruściel, Mirosława D.; Chruściel, Janusz; Marzec, Monika
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 6
• a: 54.285 ± 0.005 Å
• b: 5.5843 ± 0.0003 Å
• c: 14.8411 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4499 ± 0.6 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1542
• Residual factor for significantly intense reflections: 0.115
• Weighted residual factors for significantly intense reflections: 0.2656
• Weighted residual factors for all reflections included in the refinement: 0.2987
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes