Information card for entry 7009860

Structure parameters

• Chemical name: [Nb(eta-C5H5)2(NtBu)(OSO2CF3)]
• Formula: C15 H19 F3 N Nb O3 S
• Calculated formula: C15 H19 F3 N Nb O3 S
• SMILES: [Nb]12345678(=NC(C)(C)C)(OS(=O)(=O)C(F)(F)F)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Synthesis and reactions of (tert-butylimido)bis(η-cyclopentadienyl)niobium cations: NMR evidence for d0 olefin cations [Nb{(η-C5H5)2}(NtBu)(η-C2H4)][B(C6F5)4] and [Nb{(η-C5H4)CMe2(η-C5H4)}(NtBu)(η-C2H3Me)][B(C6F5)4]
• Authors of publication: Humphries, Martin J.; Douthwaite, Richard E.; Green, Malcolm L. H.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 17
• Pages of publication: 2952
• a: 8.648 ± 0.001 Å
• b: 24.018 ± 0.003 Å
• c: 9.588 ± 0.002 Å
• α: 90°
• β: 112.71 ± 0.02°
• γ: 90°
• Cell volume: 1837.1 ± 0.6 ų
• Cell temperature: 0 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0488
• Goodness-of-fit parameter for significantly intense reflections: 1.0657
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No