Information card for entry 7223930

Structure parameters

• Formula: C48 H66 N2 O2 Zr
• Calculated formula: C48 H66 N2 O2 Zr
• SMILES: c12c(cc(C(C)(C)C)cc1C[N]13[Zr]4(O2)(Cc2ccccc2)([N](CC3)(CC1)Cc1c(c(cc(c1)C(C)(C)C)C(C)(C)C)O4)Cc1ccccc1)C(C)(C)C
• Title of publication: Intramolecular hydroamination reactions catalyzed by zirconium complexes bearing bridged bis(phenolato) ligands
• Authors of publication: Zhang, Yu; Sun, Qiu; Wang, Yaorong; Yuan, Dan; Yao, Yingming; Shen, Qi
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 12.6905 ± 0.0004 Å
• b: 29.8425 ± 0.0013 Å
• c: 12.0229 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4553.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.1392
• Residual factor for significantly intense reflections: 0.096
• Weighted residual factors for significantly intense reflections: 0.1831
• Weighted residual factors for all reflections included in the refinement: 0.1934
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No