Information card for entry 7711656

Structure parameters

• Formula: C29 H18 D6 N3 O3 Re
• Calculated formula: C29 H18 D6 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: 9.6071 ± 0.0009 Å
• b: 11.7517 ± 0.001 Å
• c: 12.1793 ± 0.0011 Å
• α: 81.043 ± 0.001°
• β: 80.204 ± 0.001°
• γ: 67.773 ± 0.001°
• Cell volume: 1248 ± 0.19 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0338
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0492
• Weighted residual factors for all reflections included in the refinement: 0.0516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No