Information card for entry 7008117

Structure parameters

• Common name: 1,2-Bis(trifluoromethanesulfonyl)-o-carborane
• Formula: C6 H14 B10 F6 O6 S2
• Calculated formula: C6 H14 B10 F6 O6 S2
• SMILES: S(=O)(=O)(OC[C]1234[C]567(COS(=O)(=O)C(F)(F)F)[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)C(F)(F)F
• Title of publication: The first carborane triflates: synthesis and reactivity of 1-trifluoromethanesulfonylmethyl- and 1,2-bis(trifluoromethanesulfonylmethyl)-o-carborane.
• Authors of publication: Kalinin, V. N.; Rys, E. G.; Tyutyunov, A. A.; Starikova, Z. A.; Korlyukov, A. A.; Ol'shevskaya, V. A.; Sung, D. D.; Ponomaryov, A. B.; Petrovskii, P. V.; Hey-Hawkins, E
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 5
• Pages of publication: 903 - 908
• a: 6.8212 ± 0.0014 Å
• b: 26.485 ± 0.005 Å
• c: 10.634 ± 0.002 Å
• α: 90°
• β: 97.37 ± 0.03°
• γ: 90°
• Cell volume: 1905.3 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.0455
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No