Information card for entry 2020616

Structure parameters

• Chemical name: [Ferrocenyltris(3-<i>tert</i>-butylpyrazol-1-yl-κ<i>N</i>^2^)borato]thallium(I)
• Formula: C31 H42 B Fe N6 Tl
• Calculated formula: C31 H42 B Fe N6 Tl
• SMILES: [Tl]1[n]3n([B](n4[n]1c(cc4)C(C)(C)C)(n1nc(cc1)C(C)(C)C)[c]12[cH]4[Fe]56789%101([cH]1[cH]5[cH]6[cH]7[cH]81)[cH]2[cH]9[cH]4%10)ccc3C(C)(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: 9.669 ± 0.003 Å
• b: 14.332 ± 0.004 Å
• c: 23.263 ± 0.006 Å
• α: 90°
• β: 97.809 ± 0.005°
• γ: 90°
• Cell volume: 3193.8 ± 1.6 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: 0.0477
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0701
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes