Information card for entry 7032939

Structure parameters

• Formula: C37 H62 Cl2 N Nb O3
• Calculated formula: C37 H62 Cl2 N Nb O3
• SMILES: [Nb]12(Cl)(Cl)(Oc3c(N2c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)cc(cc3C(C)(C)C)C(C)(C)C)[O](CC)CC.CCCCC
• Title of publication: Metal effects on ligand non-innocence in Group 5 complexes of the redox-active [ONO] pincer ligand.
• Authors of publication: Hananouchi, Steven; Krull, Brandon T.; Ziller, Joseph W.; Furche, Filipp; Heyduk, Alan F.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 48
• Pages of publication: 17991 - 18000
• a: 14.571 ± 0.001 Å
• b: 15.9423 ± 0.0011 Å
• c: 17.0831 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3968.3 ± 0.5 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0241
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No