Information card for entry 1514274

Structure parameters

• Formula: C17 H40 Mo N2 O6
• Calculated formula: C17 H40 Mo N2 O6
• SMILES: [Mo]1(OC(=O)O1)(=O)(=O)=O.[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
• Title of publication: Uptake of one and two molecules of CO2 by the molybdate dianion: a soluble, molecular oxide model system for carbon dioxide fixation
• Authors of publication: Knopf, Ioana; Ono, Takashi; Temprado, Manuel; Tofan, Daniel; Cummins, Christopher C.
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 1772
• a: 14.997 ± 0.003 Å
• b: 8.3386 ± 0.0015 Å
• c: 17.151 ± 0.003 Å
• α: 90°
• β: 99.979 ± 0.003°
• γ: 90°
• Cell volume: 2112.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0198
• Residual factor for significantly intense reflections: 0.0181
• Weighted residual factors for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.0479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No