Information card for entry 7213473

Structure parameters

• Formula: C14 H20 B Fe N O2
• Calculated formula: C14 H20 B Fe N O2
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[c]49[C@H](C)N(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: 7.2501 ± 0.0015 Å
• b: 16.807 ± 0.003 Å
• c: 23.309 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2840.3 ± 1 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: 0.1659
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections: 0.1143
• Weighted residual factors for significantly intense reflections: 0.0921
• Goodness-of-fit parameter for all reflections: 0.93
• Goodness-of-fit parameter for significantly intense reflections: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No