Information card for entry 1514276

Structure parameters

• Formula: C80 H80 Cl6 Mo N2 O7 P4
• Calculated formula: C77.213 H67.813 Cl6.458 Mo N2 O6.071 P4
• SMILES: [Mo]1(OC(=O)O1)(=O)(=O)=O.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl.CCOCC.C(Cl)Cl
• 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: 21.931 ± 0.008 Å
• b: 12.235 ± 0.005 Å
• c: 26.654 ± 0.01 Å
• α: 90°
• β: 92.141 ± 0.006°
• γ: 90°
• Cell volume: 7147 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0716
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1653
• Weighted residual factors for all reflections included in the refinement: 0.1785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No