Information card for entry 4065360

Structure parameters

• Formula: C28 H35 Mo N O
• Calculated formula: C28 H35 Mo N O
• SMILES: C1[CH]2=[CH](c3ccccc3)[Mo]345612(Cc1cc(cc(c1)C)C)([c]1([c]3([c]4([c]5([c]61C)C)C)C)C)N=O
• 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: 8.569 ± 0.005 Å
• b: 13.07 ± 0.005 Å
• c: 22.268 ± 0.005 Å
• α: 90°
• β: 97.56 ± 0.005°
• γ: 90°
• Cell volume: 2472.3 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No