Information card for entry 7038354

Structure parameters

• Formula: C48 H30 Br12 F12 N6 O2 Zn2
• Calculated formula: C48 H30 Br12 F12 N6 O2 Zn2
• SMILES: C1(C(F)(F)F)=NC(=[N]([Zn]2(N1c1c(cc(cc1Br)Br)Br)[O]([Zn]1([O]2CC)N(C(=NC(C(F)(F)F)=[N]1c1c(cc(cc1Br)Br)Br)C(F)(F)F)c1c(Br)cc(Br)cc1Br)CC)c1c(Br)cc(cc1Br)Br)C(F)(F)F.c1ccccc1.c1ccccc1
• Title of publication: Fluorinated triazapentadienyl ligand supported ethyl zinc(ii) complexes: reaction with dioxygen and catalytic applications in the Tishchenko reaction.
• Authors of publication: Kulkarni, Naveen V.; Das, Animesh; Ridlen, Shawn G.; Maxfield, Erin; Adiraju, Venkata A. K.; Yousufuddin, Muhammed; Dias, H. V. Rasika
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 11
• Pages of publication: 4896 - 4906
• a: 11.462 ± 0.002 Å
• b: 11.6254 ± 0.0019 Å
• c: 14.089 ± 0.002 Å
• α: 67.401 ± 0.003°
• β: 89.479 ± 0.004°
• γ: 63.532 ± 0.003°
• Cell volume: 1521.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0596
• Weighted residual factors for significantly intense reflections: 0.1591
• Weighted residual factors for all reflections included in the refinement: 0.1772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No