Information card for entry 7035675

Structure parameters

• Formula: C H6 B11 F10 N O
• Calculated formula: C H6 B11 F10 N O
• SMILES: [CH]1234[B]567(F)[B]891(F)[B]1%102(F)[B]2%113(F)[B]345(F)[B]45%11([B]%11%102([B]291([B]168(F)[B]734(F)[B]5%1121[NH3])F)F)F.O
• Title of publication: Polyfluorinated carba-closo-dodecaboranes with amino and ammonio substituents bonded to boron.
• Authors of publication: Konieczka, Szymon Z.; Drisch, Michael; Edkins, Katharina; Hailmann, Michael; Finze, Maik
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 45
• Pages of publication: 19576 - 19586
• a: 12.356 ± 0.004 Å
• b: 20.211 ± 0.006 Å
• c: 9.735 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2431.1 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 45
• Hermann-Mauguin space group symbol: I b a 2
• Hall space group symbol: I 2 -2c
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.31
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No