Information card for entry 4086162

Structure parameters

• Formula: C20 H36 N2 O2 W
• Calculated formula: C20 H36 N2 O2 W
• SMILES: [W]12345(N=O)([N]6(C5)CCOCC6)([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)CCC(C)C
• Title of publication: Thermal Chemistry of Cp*W(NO)(H)(η3-allyl) Complexes
• Authors of publication: Baillie, Rhett A.; Wakeham, Russell J.; Lefèvre, Guillaume P.; Béthegnies, Aurélien; Patrick, Brian O.; Legzdins, Peter; Rosenfeld, Devon C.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 13
• Pages of publication: 3428
• a: 7.9811 ± 0.0009 Å
• b: 9.0684 ± 0.001 Å
• c: 15.7146 ± 0.0018 Å
• α: 80.986 ± 0.003°
• β: 78.527 ± 0.003°
• γ: 74.162 ± 0.003°
• Cell volume: 1066 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.429
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No