Information card for entry 7037573

Structure parameters

• Formula: C12 H20 B N O3
• Calculated formula: C12 H20 B N O3
• SMILES: O1CCC[NH]2CCCO[B]12c1ccccc1.O
• 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: 9.7171 ± 0.0019 Å
• b: 11.89 ± 0.002 Å
• c: 11.565 ± 0.002 Å
• α: 90°
• β: 113.84 ± 0.03°
• γ: 90°
• Cell volume: 1222.2 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.1208
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1176
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0344
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No