Information card for entry 4340890

Structure parameters

• Formula: C96 H104 B2 Fe6 N12 Tl2
• Calculated formula: C96 H104 B2 Fe6 N12 Tl2
• SMILES: [BH]12n3c(cc([n]3[Tl]([n]3c(cc(n13)C(C)C)[c]13[cH]4[Fe]56789%101([cH]1[cH]5[cH]6[cH]7[cH]81)[cH]4[cH]9[cH]3%10)[n]1c(cc(n21)C(C)C)[c]12[cH]3[Fe]4567891([cH]1[cH]4[cH]5[cH]6[cH]71)[cH]3[cH]8[cH]29)[c]12[cH]3[Fe]4567891([cH]1[cH]4[cH]5[cH]6[cH]71)[cH]3[cH]8[cH]29)C(C)C
• 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: 21.384 ± 0.003 Å
• b: 21.384 ± 0.003 Å
• c: 16.938 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6708 ± 2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0906
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0764
• Weighted residual factors for all reflections included in the refinement: 0.088
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No