Information card for entry 7213475

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: 12.452 ± 0.003 Å
• b: 12.858 ± 0.003 Å
• c: 17.078 ± 0.003 Å
• α: 90°
• β: 104.77 ± 0.03°
• γ: 90°
• Cell volume: 2644 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0283
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for all reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.0631
• Goodness-of-fit parameter for all reflections: 1.051
• Goodness-of-fit parameter for significantly intense reflections: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No