Information card for entry 4086394

Structure parameters

• Common name: wb21jul14
• Formula: C32 H35 Mo N O2 P2
• Calculated formula: C32 H35 Mo N O2 P2
• SMILES: c1(ccccc1)[P]1(c2ccccc2)CC[N]23CC[P](c4ccccc4)(c4ccccc4)[Mo]4513([CH2]=[CH2]4)(C2)OC=[O]5
• Title of publication: Synthesis and Characterization of Pincer-Molybdenum Precatalysts for CO2Hydrogenation
• Authors of publication: Zhang, Yuanyuan; Williard, Paul G.; Bernskoetter, Wesley H.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 6
• Pages of publication: 860
• a: 12.9474 ± 0.0006 Å
• b: 18.0247 ± 0.0008 Å
• c: 13.6257 ± 0.0007 Å
• α: 90°
• β: 116.314 ± 0.0013°
• γ: 90°
• Cell volume: 2850.4 ± 0.2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 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: 0.052
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No