Information card for entry 1516531

Structure parameters

• Common name: Complex 2c
• Formula: C39 H53 F2 N3 Nb
• Calculated formula: C39 H53 F2 N3 Nb
• SMILES: c1(c(cccc1)F)[Nb]1([N](=C(C)C=C(C)N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)(=NC(C)(C)C)F
• Title of publication: Carbon‒fluorine bond cleavage in fluoroarenes via a niobium(iii) imido complex: from stoichiometric to catalytic hydrodefluorination
• Authors of publication: Gianetti, Thomas L.; Bergman, Robert G.; Arnold, John
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 6
• Pages of publication: 2517
• a: 10.8194 ± 0.001 Å
• b: 12.3148 ± 0.0012 Å
• c: 13.7249 ± 0.0013 Å
• α: 79.695 ± 0.006°
• β: 87.396 ± 0.006°
• γ: 88.376 ± 0.006°
• Cell volume: 1797 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No