Information card for entry 7124435

Structure parameters

• Formula: C31 H23 Br F6 N6 O6 Ru S1.76
• Calculated formula: C31 H23 Br F6 N6 O6 Ru S1.59
• Title of publication: Reversible Pyrrole-Based Proton Storage/Release in Ruthenium(II) Complexes
• Authors of publication: Zhang, Zheng-Hao; He, Piao; Kang, Shi-Rui; Liu, Chao; Yi, Xiao-Yi
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 19.5132 ± 0.0006 Å
• b: 10.8824 ± 0.0003 Å
• c: 18.0933 ± 0.0005 Å
• α: 90°
• β: 116.331 ± 0.002°
• γ: 90°
• Cell volume: 3443.49 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 8
• 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: 0.1042
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.1914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No