Information card for entry 1502377

Structure parameters

• Formula: C42 H57 N3 O S Zr
• Calculated formula: C42 H57 N3 O S Zr
• SMILES: [Zr]12([S](c3c(N1C(c1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)Cc1ccccc1)cccc3)c1ccccc1)(NC(C)(C)C)NC(C)(C)C
• Title of publication: Intramolecular hydroamination of aminoalkenes catalyzed by a cationic zirconium complex.
• Authors of publication: Wang, Xinke; Chen, Zhou; Sun, Xiu-Li; Tang, Yong; Xie, Zuowei
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 18
• Pages of publication: 4758 - 4761
• a: 20.685 ± 0.002 Å
• b: 9.8517 ± 0.0011 Å
• c: 20.938 ± 0.002 Å
• α: 90°
• β: 94.334 ± 0.002°
• γ: 90°
• Cell volume: 4254.6 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2365
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 0.706
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No