Information card for entry 4126180

Structure parameters

• Formula: C26 H36 Cl4 N2 Nb
• Calculated formula: C26 H36 Cl4 N2 Nb
• SMILES: [Nb]1(Cl)(Cl)(Cl)(Cl)[N](=CC=[N]1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Structural and Electronic Noninnocence of α-Diimine Ligands on Niobium for Reductive C-Cl Bond Activation and Catalytic Radical Addition Reactions.
• Authors of publication: Nishiyama, Haruka; Ikeda, Hideaki; Saito, Teruhiko; Kriegel, Benjamin; Tsurugi, Hayato; Arnold, John; Mashima, Kazushi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 18
• Pages of publication: 6494 - 6505
• a: 10.4231 ± 0.0009 Å
• b: 12.6112 ± 0.0009 Å
• c: 21.4888 ± 0.0015 Å
• α: 90.1387 ± 0.0018°
• β: 90.051 ± 0.003°
• γ: 90.043 ± 0.003°
• Cell volume: 2824.6 ± 0.4 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 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 significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.2344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No