Information card for entry 7712434

Structure parameters

• Chemical name: (CAAI)2BBr
• Formula: C40 H62 B Br N4
• Calculated formula: C40 H62 B Br N4
• SMILES: B(Br)(/N=C1/N(C(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C)/N=C\1N(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: 9.5597 ± 0.0001 Å
• b: 9.6035 ± 0.0001 Å
• c: 21.5694 ± 0.0001 Å
• α: 90°
• β: 94.28 ± 0.001°
• γ: 90°
• Cell volume: 1974.69 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0229
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0614
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No