Information card for entry 1554049

Structure parameters

• Formula: C17 H18 Br O6 Ru
• Calculated formula: C17 H18 Br O6 Ru
• SMILES: [Ru]123([O]=C(C=C(O1)C)C)(OC1=CC=C(Br)C=CC1=[O]2)[O]=C(C=C(O3)C)C
• 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: 8.3747 ± 0.0007 Å
• b: 7.8561 ± 0.0006 Å
• c: 14.2286 ± 0.0012 Å
• α: 90°
• β: 100.751 ± 0.001°
• γ: 90°
• Cell volume: 919.7 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0212
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0455
• Weighted residual factors for all reflections included in the refinement: 0.0459
• Goodness-of-fit parameter for all reflections included in the refinement: 0.826
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No