Information card for entry 4068136

Structure parameters

• Formula: C23 H33 N O W
• Calculated formula: C23 H33 N O W
• SMILES: [cH]12[c]3([c]4([c]5([c]1(C)[W]162345(CC(C)(C)C)([CH](c2ccccc2)=[CH]1C6)N=O)C)C)C
• Title of publication: Factors Influencing the Outcomes of Intermolecular C‒H Activations of Hydrocarbons Initiated by CpW(NO)(CH2CMe3)(η3-allyl) Complexes (Cp = η5-C5Me5(Cp*), η5-C5Me4H (Cp′))
• Authors of publication: Baillie, Rhett A.; Tran, Tommy; Lalonde, Kathryn M.; Tsang, Jenkins Y. K.; Thibault, Michelle E.; Patrick, Brian O.; Legzdins, Peter
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 3
• Pages of publication: 1055
• a: 15.875 ± 0.0007 Å
• b: 10.3935 ± 0.0004 Å
• c: 13.9479 ± 0.0006 Å
• α: 90°
• β: 115.076 ± 0.002°
• γ: 90°
• Cell volume: 2084.45 ± 0.16 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No