Information card for entry 2020619

Structure parameters

• Chemical name: [Ferrocenyltris(3-<i>tert</i>-butylpyrazol-1-yl-κ<i>N</i>^2^)borato]iodidocobalt(II) benzene disolvate
• Formula: C43 H54 B Co Fe I N6
• Calculated formula: C43 H54 B Co Fe I N6
• 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: 10.015 ± 0.006 Å
• b: 27.481 ± 0.007 Å
• c: 15.483 Å
• α: 90 ± 0.019°
• β: 92.66°
• γ: 90°
• Cell volume: 4257 ± 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: 0.0362
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0672
• Weighted residual factors for all reflections included in the refinement: 0.0711
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No