Information card for entry 2216688

Structure parameters

• Chemical name: Bis(μ-trifluoromethanesulfonato-κ^2^<i>O</i>:<i>O</i>')bis[aqua\ (1,4,7,10,13,16-hexaoxacyclooctadecane-κ^6^<i>O</i>)barium(II)] bis(trifluoromethanesulfonate)
• Formula: C28 H52 Ba2 F12 O26 S4
• Calculated formula: C28 H52 Ba2 F12 O26 S4
• SMILES: [Ba]1234567([OH2])([O]8CC[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC8)OS(=[O]1)(C(F)(F)F)=[O][Ba]123456([OH2])([O]8CC[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC8)OS(=[O]1)(C(F)(F)F)=[O]7.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Bis(μ-trifluoromethanesulfonato-κ^2^<i>O</i>:<i>O</i>')bis[aqua(1,4,7,10,13,16-hexaoxacyclooctadecane-κ^6^<i>O</i>)barium(II)] bis(trifluoromethanesulfonate)
• Authors of publication: C. Arnal-Hérault; A. van der Lee; M. Barboiu; Y. M. Legrand
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: m3151 - m3152
• a: 8.942 ± 0.001 Å
• b: 12.3257 ± 0.0016 Å
• c: 12.7431 ± 0.0014 Å
• α: 68.629 ± 0.012°
• β: 87.576 ± 0.01°
• γ: 83.212 ± 0.01°
• Cell volume: 1298.8 ± 0.3 ų
• Cell temperature: 175 K
• Ambient diffraction temperature: 175 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0234
• Weighted residual factors for all reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.022
• Weighted residual factors for all reflections included in the refinement: 0.022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes