Information card for entry 4514110

Structure parameters

• Chemical name: (6,6'-diamino-2,2'-bipyridine)-bromo-tricarbonyl-manganese(I)
• Formula: C13 H10 Br Mn N4 O3
• Calculated formula: C13 H10 Br Mn N4 O3
• SMILES: [Mn]1(Br)([n]2c(N)cccc2c2[n]1c(N)ccc2)(C#[O])(C#[O])C#[O]
• Title of publication: Bio-Inspired Mn(I) Complexes for the Hydrogenation of CO2 to Formate and Formamide
• Authors of publication: Dubey, Abhishek; Nencini, Luca; Fayzullin, Robert R.; Nervi, Carlo; Khusnutdinova, Julia R.
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 6
• Pages of publication: 3864
• a: 7.5829 ± 0.0002 Å
• b: 9.6475 ± 0.0003 Å
• c: 20.0238 ± 0.0005 Å
• α: 90°
• β: 93.812 ± 0.003°
• γ: 90°
• Cell volume: 1461.62 ± 0.07 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0291
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No