Information card for entry 4086163

Structure parameters

• Formula: C19 H34 N2 O2 W
• Calculated formula: C19 H34 N2 O2 W
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[W]12345(C[N]21CCOCC2)(CCCC)N=O)C)C)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: 30.058 ± 0.003 Å
• b: 8.0516 ± 0.0009 Å
• c: 35.124 ± 0.003 Å
• α: 90°
• β: 113.452 ± 0.002°
• γ: 90°
• Cell volume: 7798.3 ± 1.4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.218
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No