Information card for entry 1547090

Structure parameters

• Formula: C10 H10 Br Mn N2 O3
• Calculated formula: C10 H10 Br Mn N2 O3
• SMILES: [Mn]1(Br)(C#[O])(C#[O])(C#[O])[n]2ccccc2C[NH]1C
• Title of publication: Transfer Hydrogenation of Carbonyl Derivatives Catalyzed by an Inexpensive Phosphine-Free Manganese Precatalyst.
• Authors of publication: Bruneau-Voisine, Antoine; Wang, Ding; Dorcet, Vincent; Roisnel, Thierry; Darcel, Christophe; Sortais, Jean-Baptiste
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 3656 - 3659
• a: 6.761 ± 0.0015 Å
• b: 7.2814 ± 0.0016 Å
• c: 13.336 ± 0.003 Å
• α: 78.215 ± 0.008°
• β: 85.488 ± 0.008°
• γ: 72.757 ± 0.007°
• Cell volume: 613.7 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0449
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No