Information card for entry 2020617

Structure parameters

• Chemical name: [Ferrocenyltris(3-isopropylpyrazol-1-yl-κ<i>N</i>^2^)borato]thallium(I)
• Formula: C28 H36 B Fe N6 Tl
• Calculated formula: C28 H36 B Fe N6 Tl
• SMILES: [Tl]12[n]3n([B](n4[n]1c(cc4)C(C)C)(n1[n]2c(cc1)C(C)C)[c]12[Fe]456789%10([cH]%11[cH]4[cH]5[cH]6[cH]7%11)[cH]1[cH]8[cH]9[cH]2%10)ccc3C(C)C
• Title of publication: FcTp(<i>R</i>) (<i>R</i> = ^<i>i^</i>Pr or ^<i>t^</i>Bu): third-generation ferrocenyl scorpionates
• Authors of publication: Sirianni, Eric R.; Cummins, Daniel C.; Yap, Glenn P. A.; Theopold, Klaus H.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 11
• Pages of publication: 813 - 818
• a: 21.4659 ± 0.0009 Å
• b: 15.7392 ± 0.0007 Å
• c: 17.27 ± 0.0007 Å
• α: 90°
• β: 97.87 ± 0.002°
• γ: 90°
• Cell volume: 5779.8 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• 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: 0.0833
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1575
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes