Information card for entry 4083738

Structure parameters

• Common name: wb31jul13
• Formula: C43 H45 Mo N4 P3
• Calculated formula: C43 H45 Mo N4 P3
• SMILES: [CH2]1=[CH2][Mo]231([N]#N)([N]#N)[P](c1ccccc1)(c1ccccc1)CC[P]2(c1ccccc1)CC[P]3(c1ccccc1)c1ccccc1.c1(ccccc1)C
• Title of publication: Ancillary Ligand Effects on Carbon Dioxide-Ethylene Coupling at Zerovalent Molybdenum
• Authors of publication: Hanna, Brian S.; MacIntosh, Alex D.; Ahn, Steven; Tyler, Brian T.; Palmore, G. Tayhas R.; Williard, Paul G.; Bernskoetter, Wesley H.
• Journal of publication: Organometallics
• Year of publication: 2014
• Pages of publication: 140625141928007
• a: 43.141 ± 0.008 Å
• b: 9.2291 ± 0.0018 Å
• c: 21.136 ± 0.005 Å
• α: 90°
• β: 107.892 ± 0.012°
• γ: 90°
• Cell volume: 8008 ± 3 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.1958
• Weighted residual factors for all reflections included in the refinement: 0.204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No