Information card for entry 4081141

Structure parameters

• Formula: C36 H39 Cl3 N3 O1.5 Zr
• Calculated formula: C36 H39 Cl3 N3 O1.5 Zr
• SMILES: CCOCC.C1(N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[N]1[CH]2=[C]3(c4ccc(cc4)Cl)O[Zr]4567123([cH]1[cH]4[cH]5[cH]6[cH]71)(Cl)Cl
• Title of publication: Coordination and Reactivity Study of Titanium and Zirconium Complexes of the First Imidazol-2-imine Ethenolate Ligand
• Authors of publication: Larocque, Timothy G.; Dastgir, Sarim; Lavoie, Gino G.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 15
• Pages of publication: 4314
• a: 16.5416 ± 0.0005 Å
• b: 15.8284 ± 0.0006 Å
• c: 27.0557 ± 0.0008 Å
• α: 90°
• β: 91.002 ± 0.002°
• γ: 90°
• Cell volume: 7082.8 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 ± 1 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: 0.1058
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1357
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No