Information card for entry 4065355

Structure parameters

• Formula: C25 H33 N O W
• Calculated formula: C25 H33 N O W
• SMILES: C1[C]2(=[CH](c3ccccc3)[WH]345612([c]1([c]3([c]4([c]5([c]61C)C)C)C)C)N=O)C1C=CCCC1
• 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: 9.4452 ± 0.0015 Å
• b: 11.0514 ± 0.0017 Å
• c: 11.6303 ± 0.0016 Å
• α: 71.176 ± 0.007°
• β: 86.42 ± 0.008°
• γ: 68.403 ± 0.008°
• Cell volume: 1066.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0225
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No