Information card for entry 4126487

Structure parameters

• Formula: C20 H19 Cl F6 N4 O3 P Re
• Calculated formula: C20 H19 Cl F6 N4 O3 P Re
• SMILES: [Re]1(Cl)(C#[O])([n]2c(c3cccc([n]13)Cn1c([n+](cc1)C)C)cccc2C)(C#[O])C#[O].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Electrocatalytic CO2 Reduction by Imidazolium-Functionalized Molecular Catalysts.
• Authors of publication: Sung, Siyoung; Kumar, Davinder; Gil-Sepulcre, Marcos; Nippe, Michael
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 24.139 ± 0.005 Å
• b: 7.2702 ± 0.0014 Å
• c: 13.564 ± 0.003 Å
• α: 90°
• β: 96.275 ± 0.01°
• γ: 90°
• Cell volume: 2366.2 ± 0.9 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.0715
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0967
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No