Information card for entry 4344075

Structure parameters

• Formula: C18 H17 Mn N3 O4.5
• Calculated formula: C18 H17 Mn N3 O4.5
• SMILES: c1cccc2c3cccc[n]3[Mn](C#N)(C#[O])(C#[O])(C#[O])[n]12.C1CCCO1.O
• Title of publication: Electrocatalytic Reduction of Carbon Dioxide by Mn(CN)(2,2'-bipyridine)(CO)3: CN Coordination Alters Mechanism.
• Authors of publication: Machan, Charles W.; Stanton, 3rd, Charles J; Vandezande, Jonathon E.; Majetich, George F.; Schaefer, 3rd, Henry F; Kubiak, Clifford P.; Agarwal, Jay
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 17
• Pages of publication: 8849 - 8856
• a: 6.6349 ± 0.0007 Å
• b: 16.3268 ± 0.0017 Å
• c: 17.535 ± 0.002 Å
• α: 80.936 ± 0.008°
• β: 79.278 ± 0.006°
• γ: 89.922 ± 0.006°
• Cell volume: 1842.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 ± 0.02 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No