Information card for entry 4089623

Structure parameters

• Formula: C24 H38 N O P W
• Calculated formula: C24 H38 N O P W
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[W]12345([CH2]=[CH]1C(C)(C)c1ccccc1)(N=O)[P](C)(C)C)C)C)C)C
• Title of publication: Insights into the Intermolecular C‒H Activations of Hydrocarbons Initiated by Cp*W(NO)(η3-allyl)(CH2CMe3) Complexes
• Authors of publication: Lefèvre, Guillaume P.; Baillie, Rhett A.; Fabulyak, Diana; Legzdins, Peter
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 19
• Pages of publication: 5561
• a: 8.8952 ± 0.0017 Å
• b: 12.62 ± 0.003 Å
• c: 21.126 ± 0.004 Å
• α: 90°
• β: 98.865 ± 0.004°
• γ: 90°
• Cell volume: 2343.2 ± 0.8 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 6
• 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: 0.0334
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No