Information card for entry 7711658

Structure parameters

• Formula: C55 H54 Cl Co F2 N3 O3 Re
• Calculated formula: C55 H54 Cl Co F2 N3 O3 Re
• Title of publication: Electrocatalyst decomposition pathways: torsional strain in a second sphere proton relay shuts off CO2RR in a Re(2,2’-bipyridyl)(CO)3X type electrocatalyst
• Authors of publication: Dubrawski, Zack; Chang, Chia Yun; Carr, Cody; Gelfand, Benjamin Sidney; Piers, Warren
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 21.5535 ± 0.0017 Å
• b: 21.0599 ± 0.0007 Å
• c: 21.357 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9694.3 ± 1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 8
• Space group number: 63
• Hermann-Mauguin space group symbol: C m c m
• Hall space group symbol: -C 2c 2
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No