Information card for entry 4316721

Structure parameters

• Common name: complex10 (Sinay)
• Formula: C43 H20 Cl F12 N9 Zr
• Calculated formula: C43 H20 Cl F12 N9 Zr
• SMILES: [Zr]123(Cl)(n4c(nc5c4c(F)c(F)c(F)c5F)c4[n]1cccc4)(n1c(nc4c1c(F)c(F)c(F)c4F)c1[n]2cccc1)n1c(nc2c(F)c(F)c(F)c(F)c12)c1[n]3cccc1.c1(ccccc1)C
• Title of publication: Chemoselectivity Diversity in the Reaction of LiNC6F5SiMe3 with Nitriles and the Synthesis, Structure, and Reactivity of Zirconium Mono- and Tris[2-(2-pyridyl)tetrafluorobenzimidazolate] Complexes
• Authors of publication: Sinai Aharonovich; Mark Botoshansky; Robert M. Waymouth; Moris S. Eisen
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 9217 - 9229
• a: 12.048 ± 0.002 Å
• b: 23.408 ± 0.005 Å
• c: 15.806 ± 0.003 Å
• α: 90°
• β: 116.72 ± 0.03°
• γ: 90°
• Cell volume: 3981.6 ± 1.7 ų
• Cell temperature: 240 ± 1 K
• Ambient diffraction temperature: 240 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.11
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No