Information card for entry 4068134

Structure parameters

• Formula: C20 H27 N O W
• Calculated formula: C20 H27 N O W
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[WH]162345(C[CH]1=[C]6(C)c1ccccc1)N=O)C)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: 9.3285 ± 0.0006 Å
• b: 15.5488 ± 0.0009 Å
• c: 25.2601 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3663.9 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0589
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No