Information card for entry 7213474

Structure parameters

• Formula: C40 H38 B Fe N O2
• Calculated formula: C40 H38 B Fe N O2
• SMILES: [Fe]12345678([c]9(B%10OC(C(O%10)(c%10ccccc%10)c%10ccccc%10)(c%10ccccc%10)c%10ccccc%10)[cH]1[cH]2[cH]3[c]49[C@H](C)N(C)C)[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: 9.866 ± 0.002 Å
• b: 13.168 ± 0.003 Å
• c: 11.968 ± 0.002 Å
• α: 90°
• β: 92.55 ± 0.03°
• γ: 90°
• Cell volume: 1553.3 ± 0.5 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: 0.0356
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.0707
• Goodness-of-fit parameter for all reflections: 1.036
• Goodness-of-fit parameter for significantly intense reflections: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No