Information card for entry 4132442

Structure parameters

• Formula: C45 H71 N4 O Y
• Calculated formula: C45 H71 N4 O Y
• SMILES: [Y]12([O]3CCCC3)(N(c3c(cccc3C(C)C)C(C)C)CCN1c1c(cccc1C(C)C)C(C)C)[n]1c(C(N2C(C)(C)C)C(C)C)cccc1CC
• Title of publication: Direct ortho-C-H Aminoalkylation of 2-Substituted Pyridine Derivatives Catalyzed by Yttrium Complexes with N,N'-Diarylethylenediamido Ligands.
• Authors of publication: Kundu, Abhinanda; Inoue, Mariko; Nagae, Haruki; Tsurugi, Hayato; Mashima, Kazushi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 23
• Pages of publication: 7332 - 7342
• a: 12.9445 ± 0.0015 Å
• b: 20.055 ± 0.002 Å
• c: 17.771 ± 0.002 Å
• α: 90°
• β: 107.513 ± 0.003°
• γ: 90°
• Cell volume: 4399.5 ± 0.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1247
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No