Information card for entry 4069625

Structure parameters

• Formula: C25 H35 N O2 W
• Calculated formula: C25 H35 N O2 W
• SMILES: [W]123456([c]7([c]5([c]4([c]1([c]37C)C)C)C)C)(N=O)([CH](=[CH]2C6)c1ccccc1)C(=O)CC(C)(C)C
• Title of publication: Toward Alkane Functionalization Effected with Cp*W(NO)(alkyl)(η3-allyl) Complexes
• Authors of publication: Semproni, Scott P.; Graham, Peter M.; Buschhaus, Miriam S. A.; Patrick, Brian O.; Legzdins, Peter
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 15
• Pages of publication: 4480
• a: 21.981 ± 0.005 Å
• b: 11.708 ± 0.005 Å
• c: 9.402 ± 0.005 Å
• α: 90 ± 0.005°
• β: 100.724 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 2377.4 ± 1.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.272
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No