Information card for entry 4065354

Structure parameters

• Formula: C22 H32 N O P W
• Calculated formula: C22 H32 N O P W
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[W]12345([CH2]=[C]1=Cc1ccccc1)(N=O)[P](C)(C)C)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: 7.8753 ± 0.0017 Å
• b: 9.07 ± 0.002 Å
• c: 30.441 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2174.4 ± 0.8 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0348
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0573
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No