Information card for entry 7004203

Structure parameters

• Formula: C26 H32 N6 Zr
• Calculated formula: C26 H32 N6 Zr
• SMILES: c1(ccccc1)N[Zr]123(n4c(ccc4)C[N]1(CC[N]3(Cc1cccn21)C)C)Nc1ccccc1
• 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: 12.0136 ± 0.0002 Å
• b: 12.4957 ± 0.0002 Å
• c: 16.9666 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2547 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0802
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No