Information card for entry 7019463

Structure parameters

• Formula: C45 H67 N9 O3 Zr
• Calculated formula: C45 H67 N9 O3 Zr
• SMILES: [Zr]1234(OC(N(CC)CC)=[N]2c2ccccc2)(OC(=[N]1c1ccccc1)N(CC)CC)(OC(=[N]3c1ccccc1)N(CC)CC)[N](C)(C)Cc1n4c(CNC(C)(C)C)cc1
• Title of publication: Zirconium complexes incorporated with asymmetrical tridentate pincer type mono- and di-anionic pyrrolyl ligands: mechanism and reactivity as catalytic precursors.
• Authors of publication: Hsu, Jia-Wei; Lin, Yu-Chun; Hsiao, Ching-Sheng; Datta, Amitabha; Lin, Chia-Her; Huang, Jui-Hsien; Tsai, Jing-Cherng; Hsu, Wei-Che
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 25
• Pages of publication: 7700 - 7707
• a: 11.3294 ± 0.0005 Å
• b: 12.1455 ± 0.0005 Å
• c: 17.9863 ± 0.0008 Å
• α: 90.132 ± 0.002°
• β: 96.703 ± 0.002°
• γ: 109.661 ± 0.002°
• Cell volume: 2312.43 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No