Information card for entry 4134233

Structure parameters

• Formula: C35 H38 Br Mn N4 O3
• Calculated formula: C35 H38 Br Mn N4 O3
• SMILES: Br[Mn]1([n]2c(c3c(CN(CC)CC)cccc3)cccc2c2[n]1c(ccc2)c1ccccc1CN(CC)CC)(C#[O])(C#[O])C#[O]
• Title of publication: Ligand Controlled Product Selectivity in the Electrochemical Carbon Dioxide Reduction Using Manganese Bipyridine Catalysts.
• Authors of publication: Rønne, Magnus Haugaard H; Cho, Dasol; Madsen, Monica R.; Jakobsen, Joakim B.; Eom, Seunghwan; Escoudé, Émile; Hammershøj, Hans Christian D; Nielsen, Dennis U.; Pedersen, Steen U.; Baik, Mu-Hyun; Skrydstrup, Troels; Daasbjerg, Kim
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• a: 13.4608 ± 0.0002 Å
• b: 29.8404 ± 0.0005 Å
• c: 17.2593 ± 0.0003 Å
• α: 90°
• β: 103.92 ± 0.0017°
• γ: 90°
• Cell volume: 6729 ± 0.2 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 6
• 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: 0.077
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1631
• Weighted residual factors for all reflections included in the refinement: 0.1758
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No