Information card for entry 2019753

Structure parameters

• Chemical name: (2,2'-Bipyridyl)(<i>tert</i>-butylamino)(ferrocenyl)boronium bromide
• Formula: C24 H27 B Br Fe N3
• Calculated formula: C24 H27 B Br Fe N3
• SMILES: [Br-].[Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)[B]1([n]2ccccc2c2[n]1cccc2)NC(C)(C)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 7.2461 ± 0.0013 Å
• b: 8.849 ± 0.002 Å
• c: 17.9 ± 0.003 Å
• α: 96.99 ± 0.02°
• β: 98.218 ± 0.018°
• γ: 98.624 ± 0.017°
• Cell volume: 1111.1 ± 0.4 ų
• Cell temperature: 145 ± 2 K
• Ambient diffraction temperature: 145 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes