Information card for entry 7129426

Structure parameters

• Formula: C16 H26 B2 Cl3 F3 N6 O3 S
• Calculated formula: C16 H26 B2 Cl3 F3 N6 O3 S
• SMILES: Cl[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: 9.2288 ± 0.0004 Å
• b: 10.8961 ± 0.0005 Å
• c: 13.2949 ± 0.0006 Å
• α: 77.6 ± 0.002°
• β: 84.277 ± 0.002°
• γ: 67.063 ± 0.002°
• Cell volume: 1202.29 ± 0.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No