Information card for entry 4086393

Structure parameters

• Common name: wb27may2
• Formula: C33 H39 Mo N P2
• Calculated formula: C33 H39 Mo N P2
• SMILES: c1(ccccc1)[P]1(c2ccccc2)CC[N]23CC[P](c4ccccc4)(c4ccccc4)[Mo]4513([CH2]=[CH2]4)([CH2]=[CH2]5)[H]C2
• 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: 10.3171 ± 0.0007 Å
• b: 15.3059 ± 0.0011 Å
• c: 18.2283 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2878.5 ± 0.4 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0244
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.0541
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No