Information card for entry 7023740

Structure parameters

• Common name: tris(N-(2,6-diisopropylphenyl)benzamidate) mono(anilido) zirconium, 7
• Formula: C70 H80 N4 O3 Zr
• Calculated formula: C70 H80 N4 O3 Zr
• SMILES: C1(c2ccccc2)=[N](c2c(C(C)C)cccc2C(C)C)[Zr]23([N](c4c(C(C)C)cccc4C(C)C)=C(c4ccccc4)O2)([N](c2c(C(C)C)cccc2C(C)C)=C(c2ccccc2)O3)(Nc2ccccc2)O1.c1(ccccc1)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: 13.661 ± 0.005 Å
• b: 15.314 ± 0.005 Å
• c: 18.604 ± 0.005 Å
• α: 69.509 ± 0.005°
• β: 74.711 ± 0.005°
• γ: 70.85 ± 0.005°
• Cell volume: 3395 ± 1.9 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: 0.0641
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No