Information card for entry 2019754

Structure parameters

• Chemical name: (2,2'-Bipyridyl)(ferrocenyl)(4-methoxyphenylamino)boronium hexafluoridophosphate acetonitrile hemisolvate
• Formula: C28 H26.5 B F6 Fe N3.5 O P
• Calculated formula: C28 H26.5 B F6 Fe N3.5 O P
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)[B]1([n]2ccccc2c2[n]1cccc2)Nc1ccc(OC)cc1)[cH]1[cH]8[cH]7[cH]6[cH]51.[P](F)(F)(F)(F)(F)[F-].N#CC
• 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: 13.0348 ± 0.0018 Å
• b: 23.772 ± 0.002 Å
• c: 17.7107 ± 0.0015 Å
• α: 90°
• β: 92.499 ± 0.009°
• γ: 90°
• Cell volume: 5482.7 ± 1 ų
• Cell temperature: 146 ± 2 K
• Ambient diffraction temperature: 146 ± 2 K
• Number of distinct elements: 8
• 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: 0.0722
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes