Information card for entry 7035674

Structure parameters

• Formula: C7 H18 B11 F10 N O3
• Calculated formula: C7 H18 B11 F10 N O3
• 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([NH3])[B]5%1121F)F)F)F.O(C)CCOCCOC
• 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: 8.647 ± 0.005 Å
• b: 14.863 ± 0.007 Å
• c: 15.435 ± 0.008 Å
• α: 90°
• β: 94.148 ± 0.018°
• γ: 90°
• Cell volume: 1978.5 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1245
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No