Information card for entry 7020681

Structure parameters

• Common name: aquo(1,4,7,10,13,16-hexaoxacyclooctadecane)- bis(trifluoromethanesulfonate)calcium(ii)
• Chemical name: aquo(1,4,7,10,13,16-hexaoxacyclooctadecane)- bis(trifluoromethanesulfonate)calcium(II)
• Formula: C14 H26 Ca F6 O13 S2
• Calculated formula: C14 H26 Ca F6 O13 S2
• SMILES: C(F)(F)(F)S(=O)(=O)O[Ca]12345([O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6)([OH2])OS(=O)(=O)C(F)(F)F
• Title of publication: s-Block chalcogenoether chemistry‒thio- and selenoether coordination with hard Group 2 ions.
• Authors of publication: Farina, Paolo; Levason, William; Reid, Gillian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 1
• Pages of publication: 89 - 99
• a: 14.57 ± 0.004 Å
• b: 8.595 ± 0.002 Å
• c: 19.596 ± 0.008 Å
• α: 90°
• β: 103.51 ± 0.03°
• γ: 90°
• Cell volume: 2386.1 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No