Information card for entry 7712432

Structure parameters

• Chemical name: (CAAI)2BNCS
• Formula: C41 H62 B N5 S
• Calculated formula: C41 H62 B N5 S
• 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: 9.5374 ± 0.0001 Å
• b: 19.8419 ± 0.0002 Å
• c: 21.4198 ± 0.0002 Å
• α: 90°
• β: 97.163 ± 0.001°
• γ: 90°
• Cell volume: 4021.85 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No