Information card for entry 7044199

Structure parameters

• Common name: [{(3-(CF3),5-(t-Bu)Pz)ZnEt}2(μ-THF)]
• Formula: C24 H38 F6 N4 O Zn2
• Calculated formula: C24 H38 F6 N4 O Zn2
• SMILES: [Zn]12([O]3([Zn]([n]4n1c(cc4C(F)(F)F)C(C)(C)C)(n1[n]2c(cc1C(C)(C)C)C(F)(F)F)CC)CCCC3)CC
• Title of publication: Dinuclear zinc(II) pyrazolates with different degrees of ring-fluorination and their use in zinc(II) mediated olefin aziridination
• Authors of publication: Ponduru, Tharun Teja; Dias, H. V. Rasika
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 10.1083 ± 0.0003 Å
• b: 18.2839 ± 0.0006 Å
• c: 15.3399 ± 0.0005 Å
• α: 90°
• β: 92.314 ± 0.001°
• γ: 90°
• Cell volume: 2832.8 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 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: 0.0242
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0545
• Weighted residual factors for all reflections included in the refinement: 0.0555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No