Information card for entry 4121580

Structure parameters

• Formula: C33 H32 Br Mn N2 O3.5
• Calculated formula: C31 H28 Br Mn N2 O3
• SMILES: Br[Mn]1([n]2c(cccc2c2[n]1c(ccc2)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(C#[O])(C#[O])C#[O]
• Title of publication: Manganese catalysts with bulky bipyridine ligands for the electrocatalytic reduction of carbon dioxide: eliminating dimerization and altering catalysis.
• Authors of publication: Sampson, Matthew D.; Nguyen, An D.; Grice, Kyle A.; Moore, Curtis E.; Rheingold, Arnold L.; Kubiak, Clifford P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 14
• Pages of publication: 5460 - 5471
• a: 35.078 ± 0.005 Å
• b: 8.2392 ± 0.0011 Å
• c: 22.64 ± 0.003 Å
• α: 90°
• β: 115.873 ± 0.009°
• γ: 90°
• Cell volume: 5887.4 ± 1.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No