Information card for entry 7711655

Structure parameters

• Formula: C23 H15 Cl N3 O3 Re
• Calculated formula: C23 H15 Cl 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: 11.775 ± 0.0009 Å
• b: 15.4255 ± 0.0012 Å
• c: 12.1047 ± 0.0009 Å
• α: 90°
• β: 104.639 ± 0.001°
• γ: 90°
• Cell volume: 2127.3 ± 0.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0401
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0556
• Weighted residual factors for all reflections included in the refinement: 0.0606
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No