Information card for entry 4089586

Structure parameters

• Formula: C61 H55 Mo N3 O
• Calculated formula: C61 H55 Mo N3 O
• SMILES: [Mo](Oc1c(c(cc(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(=Nc1c(cccc1C(C)C)C(C)C)(=Cn1c2ccccc2c2ccccc12)n1c(ccc1C)C
• Title of publication: Synthesis of High Oxidation State Molybdenum Imido Heteroatom-Substituted Alkylidene Complexes.
• Authors of publication: Townsend, Erik M.; Kilyanek, Stefan M.; Schrock, Richard R.; Müller, Peter; Smith, Stacey J.; Hoveyda, Amir H.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 16
• Pages of publication: 4612 - 4617
• a: 18.861 ± 0.003 Å
• b: 14.44 ± 0.002 Å
• c: 19.221 ± 0.003 Å
• α: 90°
• β: 113.109 ± 0.003°
• γ: 90°
• Cell volume: 4814.8 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.037
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No