Information card for entry 4324091

Structure parameters

• Common name: Zirconium (N2N2) Dichloride complex
• Formula: C18 H32 Cl2 N4 O2 Zr
• Calculated formula: C18 H32 Cl2 N4 O2 Zr
• SMILES: [Zr]123(N(c4c(N1CCC[N]3(C)C)cc(OC)c(OC)c4)CCC[N]2(C)C)(Cl)Cl
• Title of publication: Steric and Electronic Consequences of Flexibility in a Tetradentate Redox-Active Ligand: Ti(IV) and Zr(IV) Complexes
• Authors of publication: Géza Szigethy; Alan F. Heyduk
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 125 - 135
• a: 8.0438 ± 0.0004 Å
• b: 10.2298 ± 0.0005 Å
• c: 27.4376 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2257.7 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0169
• Residual factor for significantly intense reflections: 0.0166
• Weighted residual factors for significantly intense reflections: 0.0437
• Weighted residual factors for all reflections included in the refinement: 0.0439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No