Information card for entry 7117047

Structure parameters

• Formula: C48 H67 N O2 Zr
• Calculated formula: C48 H67 N O2 Zr
• Title of publication: Zirconium catalysed intermolecular hydroamination reactions of secondary amines with alkynes
• Authors of publication: Qiu Sun; Yaorong Wang; Dan Yuan; Yingming Yao; Qi Shen
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 7633
• a: 11.2139 ± 0.0005 Å
• b: 17.371 ± 0.0006 Å
• c: 23.2242 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4524 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0582
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No