Information card for entry 4081203

Structure parameters

• Formula: C59 H62 Mo O3 P4
• Calculated formula: C59 H62 Mo O3 P4
• SMILES: [MoH]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)([P](CC[P]1(c1ccccc1)c1ccccc1)(CC[P]2(c1ccccc1)c1ccccc1)c1ccccc1)[O]=C(C=C)O3.CCOCC
• Title of publication: Functionalization of Carbon Dioxide with Ethylene at Molybdenum Hydride Complexes
• Authors of publication: Zhang, Yuanyuan; Hanna, Brian S.; Dineen, Andrew; Williard, Paul G.; Bernskoetter, Wesley H.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 14
• Pages of publication: 3969
• a: 22.705 ± 0.01 Å
• b: 10.891 ± 0.005 Å
• c: 23.811 ± 0.011 Å
• α: 90°
• β: 117.761 ± 0.005°
• γ: 90°
• Cell volume: 5210 ± 4 ų
• Cell temperature: 196 ± 2 K
• Ambient diffraction temperature: 196 ± 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: 0.0809
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No