Information card for entry 4111113

Structure parameters

• Formula: C23 H40 N2 O W
• Calculated formula: C23 H40 N2 O W
• SMILES: [W]1234(N=O)([c]5([c]2([c]4([c]3([c]15C)C)C)C)C)(N1CCCC1CC(=C)C)CC(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: 12.6452 ± 0.0004 Å
• b: 8.1081 ± 0.0003 Å
• c: 22.9995 ± 0.0008 Å
• α: 90°
• β: 95.311 ± 0.002°
• γ: 90°
• Cell volume: 2347.98 ± 0.14 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: 0.0252
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No