Information card for entry 7016228

Structure parameters

• Formula: C25 H42 N4 O Zr
• Calculated formula: C25 H42 N4 O Zr
• SMILES: CC1C[O](c2c(cccc2C)C)[Zr](N1c1c(cccc1C)C)(N(C)C)(N(C)C)N(C)C
• Title of publication: Intermolecular hydroamination of oxygen-substituted allenes. New routes for the synthesis of N,O-chelated zirconium and titanium amido complexes.
• Authors of publication: Ayinla, Rashidat O.; Schafer, Laurel L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 30
• Pages of publication: 7769 - 7776
• a: 16.582 ± 0.0015 Å
• b: 17.7264 ± 0.0004 Å
• c: 18.8172 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5531.1 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0764
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No