Information card for entry 1554048

Structure parameters

• Formula: C19 H28 O3
• Calculated formula: C19 H28 O3
• SMILES: O(c1ccc(OC(=O)C2CCC(CC2)CCCC)cc1)CC
• Title of publication: Comprehensive Understanding of Host- and Guest-Dependent Helix Inversion in Chiral Nematic Liquid Crystals: Experimental and Molecular Dynamics Simulation Study.
• Authors of publication: Yoshida, Jun; Tamura, Syuhei; Hoshino, Keisuke; Yuge, Hidetaka; Sato, Hisako; Yamazaki, Akane; Yoneda, Shigetaka; Watanabe, Go
• Journal of publication: The journal of physical chemistry. B
• Year of publication: 2018
• Journal volume: 122
• Journal issue: 46
• Pages of publication: 10615 - 10626
• a: 22.184 ± 0.003 Å
• b: 9.3308 ± 0.0011 Å
• c: 8.3408 ± 0.001 Å
• α: 90°
• β: 93.793 ± 0.002°
• γ: 90°
• Cell volume: 1722.7 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 3
• 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: 0.0765
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 0.894
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No