Information card for entry 7129425

Structure parameters

• Formula: C16 H26 B2 Br Cl2 F3 N6 O3 S
• Calculated formula: C16 H26 B2 Br Cl2 F3 N6 O3 S
• SMILES: Br[B]12[N]3=C4N(CCCN4CCC3)[B]2(OS(=O)(=O)C(F)(F)F)[N]2=C3N1CCCN3CCC2.ClCCl
• Title of publication: Derivatization of an especially electron-rich diborane
• Authors of publication: Vogler, Daniel; Haas, Lea; Wolf, Nina; Kaifer, Elisabeth; Himmel, Hans-Jörg
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 9.3122 ± 0.0004 Å
• b: 10.849 ± 0.0004 Å
• c: 13.3508 ± 0.0006 Å
• α: 77.93 ± 0.002°
• β: 84.754 ± 0.002°
• γ: 67.245 ± 0.002°
• Cell volume: 1216.24 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No