Information card for entry 4340889

Structure parameters

• Formula: C44 H46 B Fe3 N6 O S Tl
• Calculated formula: C44 H46 B Fe3 N6 O S Tl
• SMILES: [Tl]12[n]3n([BH](n4[n]1c(cc4C)[c]14[cH]5[Fe]6789%10%111([cH]1[cH]6[cH]7[cH]8[cH]91)[cH]4[cH]%10[cH]5%11)n1[n]2c(cc1[c]12[cH]4[Fe]56789%101([cH]1[cH]5[cH]6[cH]7[cH]81)[cH]4[cH]9[cH]2%10)C)c(cc3[c]12[cH]3[Fe]4567891([cH]1[cH]4[cH]5[cH]6[cH]71)[cH]2[cH]8[cH]39)C.O=S(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: 11.5633 ± 0.0007 Å
• b: 13.6431 ± 0.0008 Å
• c: 14.394 ± 0.0009 Å
• α: 71.378 ± 0.001°
• β: 77.611 ± 0.001°
• γ: 71.246 ± 0.001°
• Cell volume: 2021.8 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0211
• Residual factor for significantly intense reflections: 0.0197
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.0528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No