Information card for entry 4073059

Structure parameters

• Chemical name: (pR)-N-{[2-(Difluoroborylferrocenyl]methyl}-N,N-diisopropylamine hydrofluoride
• Formula: C17 H25 B F3 Fe N
• Calculated formula: C17 H25 B F3 Fe N
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[c]19C[NH+](C(C)C)C(C)C)[B](F)(F)F)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Synthesis and Structure of Planar Chiral, Bifunctional Aminoboronic Acid Ferrocene Derivatives
• Authors of publication: Batsanov, Andrei S.; Hérault, Damien; Howard, Judith A. K.; Patrick, Leonard G. F.; Probert, Michael R.; Whiting, Andrew
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 9
• Pages of publication: 2414
• a: 10.842 ± 0.001 Å
• b: 11.304 ± 0.001 Å
• c: 13.971 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1712.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No