Information card for entry 4073057

Structure parameters

• Chemical name: (pR)-N,N-Diisopropyl-2-(4,4,5,5-tetramethyl-[1,3,2]- dioxaborolan-2-yl)-ferrocencarboxamide
• Formula: C23 H34 B Fe N O3
• Calculated formula: C23 H34 B Fe N O3
• SMILES: [Fe]12345678([c]9([c]1([cH]2[cH]3[cH]49)C(=O)N(C(C)C)C(C)C)B1OC(C(O1)(C)C)(C)C)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 7.306 ± 0.003 Å
• b: 10.185 ± 0.004 Å
• c: 15.601 ± 0.006 Å
• α: 90°
• β: 97.45 ± 0.03°
• γ: 90°
• Cell volume: 1151.1 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1862
• Residual factor for significantly intense reflections: 0.1146
• Weighted residual factors for significantly intense reflections: 0.2718
• Weighted residual factors for all reflections included in the refinement: 0.3207
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No