Information card for entry 1514318

Structure parameters

• Formula: C22 H24 Mo N2 O4
• Calculated formula: C22 H24 Mo N2 O4
• SMILES: [Mo]1([n]2c(c3[n]1ccc(c3)C(C)(C)C)cc(cc2)C(C)(C)C)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Electrocatalytic CO2 reduction by M(bpy-R)(CO)4 (M = Mo, W; R = H, tBu) complexes. Electrochemical, spectroscopic, and computational studies and comparison with group 7 catalysts
• Authors of publication: Clark, Melissa L.; Grice, Kyle A.; Moore, Curtis E.; Rheingold, Arnold L.; Kubiak, Clifford P.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 1894
• a: 17.9132 ± 0.0006 Å
• b: 11.6738 ± 0.0004 Å
• c: 21.3034 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4454.9 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No