Information card for entry 7004202

Structure parameters

• Formula: C18 H32 N6 Zr
• Calculated formula: C18 H32 N6 Zr
• SMILES: N([Zr]123(n4c(ccc4)C[N]2(CC[N]3(Cc2n1ccc2)C)C)N(C)C)(C)C
• Title of publication: Zirconium complexes bearing a tetradentate dipyrrolyl ligand
• Authors of publication: Barnea, Eyal; Odom, Aaron L.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 30
• Pages of publication: 4050 - 4054
• a: 29.985 ± 0.004 Å
• b: 10.0574 ± 0.0014 Å
• c: 13.4896 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4068.1 ± 1 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.367
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No