Information card for entry 7023738

Structure parameters

• Common name: tris(N-(2,6-dimethylphenyl)naphthylamidate) mono(dimethylamido) zirconium, 4
• Formula: C71 H78 N4 O3 Zr
• Calculated formula: C71 H78 N4 O3 Zr
• SMILES: C1(=[N](c2c(C(C)C)cccc2C(C)C)[Zr]23([N](c4c(C(C)C)cccc4C(C)C)=C(c4cccc5ccccc45)O2)([N](c2c(C(C)C)cccc2C(C)C)=C(c2cccc4ccccc24)O3)(N(C)C)O1)c1cccc2ccccc12
• 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: 11.9659 ± 0.0008 Å
• b: 12.552 ± 0.0008 Å
• c: 23.178 ± 0.002 Å
• α: 87.864 ± 0.002°
• β: 84.741 ± 0.002°
• γ: 67.35 ± 0.003°
• Cell volume: 3199.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0894
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No