Information card for entry 7115718

Structure parameters

• Formula: C29.5 H18 B2 Cl F20 N O
• Calculated formula: C29.5 H18 B2 Cl F20 N O
• SMILES: [BH2]([NH2]C)[O](CC)CC.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.C(Cl)Cl
• Title of publication: Generation of aminoborane monomers RR'N[double bond, length as m-dash]BH2 from amine-boronium cations [RR'NH-BH2L]^+^: metal catalyst-free formation of polyaminoboranes at ambient temperature
• Authors of publication: Owen J. Metters; Andy M. Chapman; Alasdair P. M. Robertson; Christopher H. Woodall; Paul J. Gates; Duncan F. Wass; Ian Manners
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 12146
• a: 8.8098 ± 0.0002 Å
• b: 21.0038 ± 0.0006 Å
• c: 17.4138 ± 0.0005 Å
• α: 90°
• β: 98.837 ± 0.002°
• γ: 90°
• Cell volume: 3183.99 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.1798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No