Information card for entry 4340887

Structure parameters

• Formula: C29 H22 B Cl3 F6 Fe2 N4 Tl
• Calculated formula: C29 H22 B Cl3 F6 Fe2 N4 Tl
• SMILES: [Tl]1[n]2n([BH2]n3[n]1c(cc3C(F)(F)F)[c]13[cH]4[Fe]56789%101([cH]1[cH]8[cH]7[cH]6[cH]51)[cH]4[cH]9[cH]3%10)c(cc2[c]12[cH]3[Fe]4567891([cH]1[cH]7[cH]6[cH]5[cH]41)[cH]3[cH]8[cH]29)C(F)(F)F.ClC(Cl)Cl
• Title of publication: Ferrocenyl-Substituted Tris(pyrazolyl)borates-A New Ligand Type Combining Redox Activity with Resistance to Hydrogen Atom Abstraction.
• Authors of publication: Sirianni, Eric R.; Yap, Glenn P. A.; Theopold, Klaus H.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 17
• Pages of publication: 9424 - 9430
• a: 28.983 ± 0.008 Å
• b: 11.245 ± 0.003 Å
• c: 20.015 ± 0.005 Å
• α: 90°
• β: 97.013 ± 0.004°
• γ: 90°
• Cell volume: 6474 ± 3 ų
• Cell temperature: 199 ± 2 K
• Ambient diffraction temperature: 199 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0987
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No