Information card for entry 4119858

Structure parameters

• Common name: Complex 2b
• Formula: C41 H54 F6 N3 Nb
• Calculated formula: C41 H54 F6 N3 Nb
• SMILES: CC1=[N](c2c(cccc2C(C)C)C(C)C)[Nb]2(C(c3cccc(c3)C(F)(F)F)=[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: 20.971 ± 0.0016 Å
• b: 16.6536 ± 0.0013 Å
• c: 22.7371 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7940.8 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No