Information card for entry 7712422

Structure parameters

• Chemical name: (CAAI)BBrMes
• Formula: C29 H42 B Br N2
• Calculated formula: C29 H42 B Br N2
• SMILES: N(/B(c1c(cc(cc1C)C)C)Br)=C1\N(C(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Cyclic Alkyl(amino)iminates (CAAIs) as Strong 2σ,4π-Electron Donor Ligands for the Stabilisation of Boranes and Diboranes(4): A Synthetic and Computational Study
• Authors of publication: Huynh, Silvia; Arrowsmith, Merle; Meier, Lukas; Dietz, Maximilian; Härterich, Marcel; Michel, Maximilian; Gärtner, Annalena; Braunschweig, Holger
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 10.0184 ± 0.0003 Å
• b: 16.7493 ± 0.0004 Å
• c: 17.4941 ± 0.0005 Å
• α: 90°
• β: 106.48 ± 0.003°
• γ: 90°
• Cell volume: 2814.94 ± 0.14 ų
• Cell temperature: 99.98 ± 0.12 K
• Ambient diffraction temperature: 99.98 ± 0.12 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: 0.0549
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No