Information card for entry 1514275

Structure parameters

• Formula: C82 H72 Mo N6 O8 P4
• Calculated formula: C82 H72 Mo N6 O8 P4
• SMILES: [Mo]12(=O)(=O)(OC(=O)O1)OC(=O)O2.N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC.N#CC.N#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: 10.7577 ± 0.0011 Å
• b: 13.0244 ± 0.0013 Å
• c: 25.943 ± 0.003 Å
• α: 90°
• β: 90.884 ± 0.002°
• γ: 90°
• Cell volume: 3634.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No