Information card for entry 4119857

Structure parameters

• Common name: Complex 2a
• Formula: C40 H55 F3 N3 Nb
• Calculated formula: C40 H55 F3 N3 Nb
• SMILES: CC1=[N](c2c(cccc2C(C)C)C(C)C)[Nb]2(C(c3ccccc3)=[N]2C(C)(C)C)(N(C(=C1)C)c1c(cccc1C(C)C)C(C)C)(F)(F)F
• Title of publication: Dis-assembly of a Benzylic CF3 Group Mediated by a Niobium(III) Imido Complex
• Authors of publication: Thomas L. Gianetti; Robert G. Bergman; John Arnold
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 8145 - 8148
• a: 20.1958 ± 0.0009 Å
• b: 20.5403 ± 0.001 Å
• c: 18.1628 ± 0.0009 Å
• α: 90°
• β: 96.318 ± 0.003°
• γ: 90°
• Cell volume: 7488.7 ± 0.6 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: 0.0604
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No