Information card for entry 1514321

Structure parameters

• Formula: C30 H40 K N2 O11 W
• Calculated formula: C30 H40 K N2 O11 W
• SMILES: [W]1([n]2ccccc2c2[n]1cccc2)(C#[O])(C#[O])(C#[O])C#[O][K]12345([O]6CC[O]5CC[O]4CC[O]3CC[O]2CC[O]1CC6)[O]1CCCC1
• 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: 12.213 ± 0.0003 Å
• b: 18.7469 ± 0.0005 Å
• c: 15.488 ± 0.0004 Å
• α: 90°
• β: 107.674 ± 0.001°
• γ: 90°
• Cell volume: 3378.69 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0317
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 0.7312
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No