Information card for entry 4514112

Structure parameters

• Chemical name: (6,6'-dimethoxy-2,2'-bipyridine)-acetonitrile-tricarbonyl-manganese(I) triflate
• Formula: C18 H15 F3 Mn N3 O8 S
• Calculated formula: C18 H15 F3 Mn N3 O8 S
• SMILES: [Mn]1([n]2c(OC)cccc2c2[n]1c(OC)ccc2)([N]#CC)(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F
• 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: 8.19264 ± 0.00016 Å
• b: 11.4621 ± 0.0003 Å
• c: 23.0399 ± 0.0005 Å
• α: 90°
• β: 92.2861 ± 0.0019°
• γ: 90°
• Cell volume: 2161.84 ± 0.08 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 7
• 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: 0.0277
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No