Information card for entry 2020620

Structure parameters

• Chemical name: [Ferrocenyltris(3-isopropylpyrazol-1-yl-κ<i>N</i>^2^)borato]iodidocobalt(II)
• Formula: C28 H36 B Co Fe I N6
• Calculated formula: C28 H36 B Co Fe I N6
• SMILES: [Co]12(I)[n]3n([B](n4[n]1c(C(C)C)cc4)(n1[n]2c(C(C)C)cc1)[c]12[cH]4[Fe]56789%101([cH]4[cH]5[cH]26)[cH]1[cH]7[cH]8[cH]9[cH]%101)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: 12.7937 ± 0.0008 Å
• b: 16.0612 ± 0.001 Å
• c: 14.7531 ± 0.0009 Å
• α: 90°
• β: 99.794 ± 0.001°
• γ: 90°
• Cell volume: 2987.3 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes