Information card for entry 4086843

Structure parameters

• Formula: C18 H27 N O3 W
• Calculated formula: C18 H27 N O3 W
• SMILES: [W]12345(N=O)([c]6([c]4([c]3([c]2([c]16C)C)C)C)C)([CH2]=[CH]5C(C)(C)C(=O)C)C#[O]
• Title of publication: Functionalization of Methane Initiated by Cp*W(NO)(CH2CMe3)(η3-CH2CHCMe2)
• Authors of publication: Baillie, Rhett A.; Patrick, Brian O.; Legzdins, Peter; Rosenfeld, Devon C.
• Journal of publication: Organometallics
• Year of publication: 2016
• a: 7.6755 ± 0.0011 Å
• b: 9.6081 ± 0.0014 Å
• c: 12.8443 ± 0.0018 Å
• α: 88.56 ± 0.003°
• β: 76.212 ± 0.002°
• γ: 78.457 ± 0.002°
• Cell volume: 901.1 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0151
• Residual factor for significantly intense reflections: 0.0144
• Weighted residual factors for significantly intense reflections: 0.0344
• Weighted residual factors for all reflections included in the refinement: 0.0346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No