Information card for entry 4073056

Structure parameters

• Chemical name: (pR)-2-(N,N-di-isopropyl-amido)ferrocenylboronic acid
• Formula: C17 H24 B Fe N O3
• Calculated formula: C17 H24 B Fe N O3
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[c]19C(=O)N(C(C)C)C(C)C)B(O)O)[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: 8.1087 ± 0.0008 Å
• b: 12.016 ± 0.001 Å
• c: 17.531 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1708.1 ± 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: 0.0215
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No