Information card for entry 7020319

Structure parameters

• Formula: C68 H94 Cl4 N4 O2 Zr2
• Calculated formula: C68 H94 Cl4 N4 O2 Zr2
• SMILES: c12c(cc(cc1C(C)(C)C)C(C)(C)C)N1[Zr]3([N](=C(C=C1C)C)c1c(cccc1C(C)C)C(C)C)(O2)(Cl)[Cl][Zr]12(N(c4c(c(cc(c4)C(C)(C)C)C(C)(C)C)O2)C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)([Cl]3)Cl.c1ccccc1
• Title of publication: A N-aryloxy-β-diketiminate ligand in 4d, 4f and 5f-metals complexes.
• Authors of publication: Dulong, Florian; Bathily, Oumou; Thuéry, Pierre; Ephritikhine, Michel; Cantat, Thibault
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 39
• Pages of publication: 11980 - 11983
• a: 9.3601 ± 0.0005 Å
• b: 12.7048 ± 0.0009 Å
• c: 16.1239 ± 0.0012 Å
• α: 73.543 ± 0.003°
• β: 77.583 ± 0.004°
• γ: 79.236 ± 0.004°
• Cell volume: 1779.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.2167
• Weighted residual factors for all reflections included in the refinement: 0.224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No