Information card for entry 4102323

Structure parameters

• Formula: C152 H130 Cl8 N4 Nb2 O8
• Calculated formula: C152 H130 Cl8 N4 Nb2 O8
• SMILES: [Nb]123(O[Nb]456(Oc7c(C[NH]5[C@H]5CCCC[C@@H]5[NH]6Cc5cc6ccccc6c(c5O4)c4c5ccccc5ccc4c4ccc(cc4)c4ccccc4)cc4ccccc4c7c4c5ccccc5ccc4c4ccc(cc4)c4ccccc4)=O)(Oc4c(C[NH]2[C@H]2CCCC[C@@H]2[NH]3Cc2cc3ccccc3c(c2O1)c1c2ccccc2ccc1c1ccc(cc1)c1ccccc1)cc1ccccc1c4c1c2ccccc2ccc1c1ccc(cc1)c1ccccc1)=O.ClCCl.ClCCl.ClCCl.ClCCl.O(CC)CC
• Title of publication: Oxidation Catalysis of Nb(salan) Complexes: Asymmetric Epoxidation of Allylic Alcohols Using Aqueous Hydrogen Peroxide as an Oxidant
• Authors of publication: Hiromichi Egami; Takuya Oguma; Tsutomu Katsuki
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 5886 - 5895
• a: 20.2603 ± 0.0008 Å
• b: 25.3053 ± 0.0011 Å
• c: 25.6274 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13139 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.109
• Residual factor for significantly intense reflections: 0.088
• Weighted residual factors for significantly intense reflections: 0.2384
• Weighted residual factors for all reflections included in the refinement: 0.2564
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No