Information card for entry 7037574

Structure parameters

• Formula: C13 H20 B N O2
• Calculated formula: C13 H20 B N O2
• SMILES: O1[B]2(OCCC[NH]2CCC1)c1ccc(cc1)C
• Title of publication: Highly nucleophilic dipropanolamine chelated boron reagents for aryl-transmetallation to iron complexes.
• Authors of publication: Dunsford, Jay J.; Clark, Ewan R.; Ingleson, Michael J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 47
• Pages of publication: 20577 - 20583
• a: 18.416 ± 0.004 Å
• b: 9.961 ± 0.002 Å
• c: 13.9 ± 0.003 Å
• α: 90°
• β: 91.41 ± 0.03°
• γ: 90°
• Cell volume: 2549.1 ± 0.9 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1311
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No