Information card for entry 1516997

Structure parameters

• Formula: C58 H58 Cl2 N4 O2 Zr
• Calculated formula: C58 H42 Cl2 N4 O2 Zr
• SMILES: [Zr]12(Cl)(Cl)(N(C(=Cc3ccc4ccccc4[n]13)c1ccccc1)c1c(cccc1C)C)N(C(=Cc1[n]2c2c(cc1)cccc2)c1ccccc1)c1c(cccc1C)C.O1CCCC1.O1CCCC1
• Title of publication: Structurally diverse pyridyl or quinolyl enolato/enamido metal complexes of Li, Zr, Fe, Co, Ni, Cu and Zn
• Authors of publication: Markus Graser; Holger Kopacka; Klaus Wurst; Thomas Muller; Benno Bildstein
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 401
• Pages of publication: 38 - 49
• a: 12.7194 ± 0.0002 Å
• b: 22.1936 ± 0.0006 Å
• c: 18.2873 ± 0.0006 Å
• α: 90°
• β: 97.899 ± 0.002°
• γ: 90°
• Cell volume: 5113.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0817
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No