Information card for entry 2019752

Structure parameters

• Chemical name: (2,2'-Bipyridyl)(ethenyl)(ferrocenyl)boronium hexafluoridophosphate
• Formula: C22 H20 B F6 Fe N2 P
• Calculated formula: C22 H20 B F6 Fe N2 P
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)[B]1([n]2ccccc2c2[n]1cccc2)C=C)[cH]1[cH]8[cH]7[cH]6[cH]51.[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: 12.7421 ± 0.0011 Å
• b: 16.6345 ± 0.0014 Å
• c: 20.278 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4298.1 ± 0.8 ų
• Cell temperature: 145 ± 2 K
• Ambient diffraction temperature: 145 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes