Information card for entry 7009861

Structure parameters

• Chemical name: [Nb(eta-C5H5)2(NtBu)(PMe3)][CF3SO3]
• Formula: C18 H28 F3 N Nb O3 P S
• Calculated formula: C18 H28 F3 N Nb O3 P S
• SMILES: [Nb]12345678([P](C)(C)C)(=NC(C)(C)C)([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51.S(=O)(=O)([O-])C(F)(F)F
• 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: 8.868 ± 0.001 Å
• b: 18.934 ± 0.002 Å
• c: 13.641 ± 0.002 Å
• α: 90°
• β: 92.12 ± 0.02°
• γ: 90°
• Cell volume: 2288.8 ± 0.5 ų
• Cell temperature: 0 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 8
• 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: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0396
• Goodness-of-fit parameter for significantly intense reflections: 0.9767
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No