Information card for entry 7711660

Structure parameters

• Formula: C25.5 H23 Cl N3 O4.5 Re
• Calculated formula: C25.5 H23 Cl N3 O4.5 Re
• SMILES: [Re]1(Cl)([n]2ccccc2c2[n]1c1c(cc2)cccc1N(c1ccccc1)C)(C#[O])(C#[O])C#[O].OC.OC
• 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: 10.6487 ± 0.0007 Å
• b: 14.883 ± 0.001 Å
• c: 17.1392 ± 0.0012 Å
• α: 73.367 ± 0.001°
• β: 79.156 ± 0.001°
• γ: 76.079 ± 0.001°
• Cell volume: 2505.3 ± 0.3 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 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: 0.0565
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0622
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No