Information card for entry 7213476

Structure parameters

• Formula: C13 H18 B Fe N O2
• Calculated formula: C13 H18 B Fe N O2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[c]49CN(C)C)B(O)O)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Crystal structures of 2-(N,N-dimethylaminoalkyl)ferroceneboronic acids and their diol derivatives. The quest for a B‒N intramolecular bond in the solid state
• Authors of publication: Norrild, Jens Chr.; Søtofte, Inger
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2001
• Journal issue: 5
• Pages of publication: 727
• a: 21.431 ± 0.004 Å
• b: 6.1956 ± 0.0012 Å
• c: 20.414 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2710.5 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1632
• Residual factor for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections: 0.1533
• Weighted residual factors for significantly intense reflections: 0.1223
• Goodness-of-fit parameter for all reflections: 1.052
• Goodness-of-fit parameter for significantly intense reflections: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No