Information card for entry 2019755

Structure parameters

• Chemical name: 1,1'-Bis[(2,2'-bipyridyl)(cyanomethyl)boronium]ferrocene bis(hexafluoridophosphate)
• Formula: C34 H28 B2 F12 Fe N6 P2
• Calculated formula: C34 H28 B2 F12 Fe N6 P2
• SMILES: [B]1([n]2ccccc2c2cccc[n]12)([c]12[cH]3[cH]4[CH]5[cH]1[Fe]16782345[c]2([B]3([n]4ccccc4c4cccc[n]34)CC#N)[cH]1[cH]6[cH]7[cH]82)CC#N.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Four (2,2'-bipyridyl)(ferrocenyl)boronium derivatives
• Authors of publication: Bats, Jan W.; Ma, Kuangbiao; Lerner, Hans-Wolfram
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• a: 9.881 ± 0.003 Å
• b: 8.5193 ± 0.0017 Å
• c: 20.81 ± 0.004 Å
• α: 90°
• β: 91.19 ± 0.02°
• γ: 90°
• Cell volume: 1751.4 ± 0.7 ų
• Cell temperature: 146 ± 2 K
• Ambient diffraction temperature: 146 ± 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: 0.0746
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0702
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes