Information card for entry 4089024

Structure parameters

• Formula: C50 H65 Cl Mo N2 O
• Calculated formula: C50 H65 Cl Mo N2 O
• SMILES: Cl[Mo]1(=CC(C)(C)c2ccccc2)(=Nc2c(cccc2C)C)[n]2c(c3c(c(cc(c3)C)c3c(cc(cc3C(C)C)C(C)C)C(C)C)O1)cccc2.CCCCC
• Title of publication: Molybdenum and Tungsten Alkylidene Complexes That Contain a 2-Pyridyl-Substituted Phenoxide Ligand
• Authors of publication: Sues, Peter E.; John, Jeremy M.; Bukhryakov, Konstantin V.; Schrock, Richard R.; Müller, Peter
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 20
• Pages of publication: 3587
• a: 39.702 ± 0.003 Å
• b: 12.5644 ± 0.0009 Å
• c: 20.3447 ± 0.0015 Å
• α: 90°
• β: 116.422 ± 0.0012°
• γ: 90°
• Cell volume: 9088.5 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0438
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0779
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No