Information card for entry 4065358

Structure parameters

• Formula: C26 H37 N O W
• Calculated formula: C26 H37 N O W
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[W]162345(C[CH]1=[CH]6c1ccccc1)(CC1CCCCC1)N=O)C)C)C)C
• Title of publication: Intermolecular C‒H Activations of Hydrocarbons Initiated by Cp*M(NO)(CH2CMe3)(η3-CH2CHCHPh) Complexes (M = Mo, W)
• Authors of publication: Baillie, Rhett A.; Man, Renee W. Y.; Shree, Monica V.; Chow, Catherine; Thibault, Michelle E.; McNeil, W. Stephen; Legzdins, Peter
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 22
• Pages of publication: 6201
• a: 8.7144 ± 0.0006 Å
• b: 9.5092 ± 0.0006 Å
• c: 14.0254 ± 0.001 Å
• α: 91.032 ± 0.003°
• β: 103.061 ± 0.003°
• γ: 92.57 ± 0.004°
• Cell volume: 1130.56 ± 0.13 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0354
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.0845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No