Information card for entry 1516533

Structure parameters

• Common name: Complex h
• Formula: C39 H52 F4 N3 Nb
• Calculated formula: C39 H52 F4 N3 Nb
• SMILES: c1(c(c(ccc1F)F)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: 12.7898 ± 0.0005 Å
• b: 11.5223 ± 0.0004 Å
• c: 24.9612 ± 0.0009 Å
• α: 90°
• β: 91.217 ± 0.001°
• γ: 90°
• Cell volume: 3677.7 ± 0.2 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: 0.0522
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No