Information card for entry 2008091

Structure parameters

• Common name: (FN2O4)2
• Chemical name: 35,44-difluoro-6,9,23,26,38,41,47,50-octaoxa-3,12,20,29-tetraaza- pentacyclo[29.8(3,12)8(20,29)3(1,31)1(1,31)1(14,18)]dopentaconta -14,16,18(44),31,33,1(35)-hexene
• Formula: C42 H62 Cs2 F8 N4 O14 S2
• Calculated formula: C42 H62 Cs2 F8 N4 O14 S2
• SMILES: C1c2cccc(c2F)CN2CCOCCOCCN(CCOCCOCC2)Cc2cccc(c2F)CN2CCOCCOCCN1CCOCCOCC2.[Cs+].[O-]S(=O)(=O)C(F)(F)F.[Cs+].[O-]S(=O)(=O)C(F)(F)F
• Title of publication: A cylindrical macrocycle with two caesium cations sandwiched between two diaza-18-crown-6 macrocycles
• Authors of publication: Plenio, Herbert; Hermann, Jorg
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 62 - 64
• a: 21.331 ± 0.004 Å
• b: 12.203 ± 0.002 Å
• c: 20.881 ± 0.004 Å
• α: 90°
• β: 92.26 ± 0.03°
• γ: 90°
• Cell volume: 5431.1 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0588
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No