Information card for entry 4126181

Structure parameters

• Formula: C42 H72 Cl4 N3 Nb
• Calculated formula: C42 H72 Cl4 N3 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.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 15.1156 ± 0.0012 Å
• b: 13.154 ± 0.0008 Å
• c: 24.238 ± 0.003 Å
• α: 90°
• β: 104.615 ± 0.004°
• γ: 90°
• Cell volume: 4663.3 ± 0.7 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 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 significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No