Information card for entry 4340894

Structure parameters

• Formula: C42 H40 B Fe3 N6 Tl
• Calculated formula: C42 H40 B Fe3 N6 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(cc1C)[c]12[cH]4[Fe]56789%101([cH]1[cH]5[cH]6[cH]7[cH]81)[cH]2[cH]9[cH]4%10)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
• 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: 13.0542 ± 0.0007 Å
• b: 13.1951 ± 0.0007 Å
• c: 13.369 ± 0.0007 Å
• α: 108.331 ± 0.001°
• β: 106.435 ± 0.001°
• γ: 109.841 ± 0.001°
• Cell volume: 1850.07 ± 0.17 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0599
• Weighted residual factors for all reflections included in the refinement: 0.0639
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No