Information card for entry 4111112

Structure parameters

• Formula: C25 H44 N2 O W
• Calculated formula: C25 H44 N2 O W
• SMILES: C(C(C)(C)C)[W]1234([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)(N=O)N1CCCCC1C(C)(C)C=C
• Title of publication: Concurrent N-H and α-C-H Bond Activations of Pyrrolidine and Piperidine under Ambient Conditions by 18e Tungsten Allyl Nitrosyl Complexes
• Authors of publication: Jenkins Y. K. Tsang; Chikako Fujita-Takayama; Miriam S. A. Buschhaus; Brian O. Patrick; Peter Legzdins
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 14762 - 14763
• a: 10.776 ± 0.001 Å
• b: 18.681 ± 0.002 Å
• c: 13.048 ± 0.001 Å
• α: 90°
• β: 98.56 ± 0.005°
• γ: 90°
• Cell volume: 2597.4 ± 0.4 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: 0.0252
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.0502
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No