Information card for entry 7023739

Structure parameters

• Common name: Tetrakis(amidate) zirconium, 5
• Formula: C52 H72 N4 O4 Zr
• Calculated formula: C52 H72 N4 O4 Zr
• SMILES: C1(=[N](c2c(C)cccc2C)[Zr]234([N](c5c(C)cccc5C)=C(C(C)(C)C)O2)([N](c2c(C)cccc2C)=C(C(C)(C)C)O3)([N](c2c(C)cccc2C)=C(C(C)(C)C)O4)O1)C(C)(C)C
• Title of publication: Synthesis, structure, and reactivity of tris(amidate) mono(amido) and tetrakis(amidate) complexes of group 4 transition metals.
• Authors of publication: Payne, Philippa R.; Thomson, Robert K.; Medeiros, Diane M.; Wan, Geoff; Schafer, Laurel L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 44
• Pages of publication: 15670 - 15677
• a: 11.901 ± 0.002 Å
• b: 11.908 ± 0.002 Å
• c: 18.641 ± 0.003 Å
• α: 82.608 ± 0.011°
• β: 82.392 ± 0.012°
• γ: 80.628 ± 0.011°
• Cell volume: 2568 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No