Information card for entry 4333995

Structure parameters

• Formula: C21 H24 Br Mn N2 O3
• Calculated formula: C21 H24 Br Mn N2 O3
• SMILES: Br[Mn]1([n]2ccc(cc2c2[n]1ccc(c2)C(C)(C)C)C(C)(C)C)(C#[O])(C#[O])C#[O]
• Title of publication: Manganese as a Substitute for Rhenium in CO2 Reduction Catalysts: The Importance of Acids
• Authors of publication: Jonathan M. Smieja; Matthew D. Sampson; Kyle A. Grice; Eric E. Benson; Jesse D. Froehlich; Clifford P. Kubiak
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 2484 - 2491
• a: 13.5528 ± 0.0005 Å
• b: 17.1546 ± 0.0006 Å
• c: 19.1899 ± 0.0006 Å
• α: 90°
• β: 96.879 ± 0.001°
• γ: 90°
• Cell volume: 4429.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No