Information card for entry 7102563

Structure parameters

• Formula: C51 H66 Cl2 N2 O2 Zr
• Calculated formula: C51 H66 Cl2 N2 O2 Zr
• SMILES: [Zr]123(Cl)(Cl)Oc4c([N]2(c2cccc(C)c2c2c([N]3(C)c3cc(cc(c3O1)C(C)(C)C)C(C)(C)C)cccc2C)C)cc(cc4C(C)(C)C)C(C)(C)C.Cc1ccccc1
• Title of publication: Zirconium catalysed enantioselective hydroamination/cyclisation.
• Authors of publication: Knight, Paul D; Munslow, Ian; O'Shaughnessy, Paul N; Scott, Peter
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 7
• Pages of publication: 894 - 895
• a: 22.7186 ± 0.0009 Å
• b: 10.2902 ± 0.0004 Å
• c: 20.7759 ± 0.0009 Å
• α: 90°
• β: 99.445 ± 0.001°
• γ: 90°
• Cell volume: 4791.1 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.1978
• Residual factor for significantly intense reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.1449
• Weighted residual factors for all reflections included in the refinement: 0.1919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No