Information card for entry 7112994

Structure parameters

• Formula: C40 H52 N5 O2 Ta
• Calculated formula: C40 H52 N5 O2 Ta
• SMILES: [Ta]12(OC(=[N]2c2c(c(ccc2)C)c2c(N=C(O1)c1c(cc(cc1C)C)C)cccc2C)c1c(cc(cc1C)C)C)(N(C)C)(N(C)C)N(C)C
• Title of publication: Highly enantioselective hydroaminoalkylation of secondary amines catalyzed by group 5 metal amides with chiral biarylamidate ligands.
• Authors of publication: Zi, Guofu; Zhang, Furen; Song, Haibin
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 34
• Pages of publication: 6296 - 6298
• a: 9.7613 ± 0.0018 Å
• b: 12.259 ± 0.002 Å
• c: 15.969 ± 0.003 Å
• α: 82.373 ± 0.006°
• β: 77.151 ± 0.005°
• γ: 89.891 ± 0.006°
• Cell volume: 1845.8 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 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 all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No