Information card for entry 4340888

Structure parameters

• Formula: C39 H34 B Fe3 N6 Tl
• Calculated formula: C39 H34 B Fe3 N6 Tl
• SMILES: [Tl]12[n]3n([BH](n4[n]1c(cc4)[c]14[Fe]56789%10%11([cH]%12[cH]5[cH]6[cH]7[cH]8%12)[cH]1[cH]9[cH]%10[cH]4%11)n1[n]2ccc1[c]12[cH]4[Fe]56789%101([cH]1[cH]5[cH]6[cH]7[cH]81)[cH]4[cH]9[cH]2%10)ccc3[c]12[cH]3[Fe]4567891([cH]1[cH]4[cH]5[cH]6[cH]71)[cH]2[cH]8[cH]39
• 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: 7.4987 ± 0.001 Å
• b: 23.029 ± 0.003 Å
• c: 19.906 ± 0.003 Å
• α: 90°
• β: 94.727 ± 0.003°
• γ: 90°
• Cell volume: 3425.8 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0749
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0873
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No