Information card for entry 7235726

Structure parameters

• Formula: C24 H24 K4 Na2 O23 S8
• Calculated formula: C24 H24 K4 Na2 O23 S8
• SMILES: O=S(=O)([O-])c1cc2Sc3c(c(cc(c3)S(=O)(=O)[O-])Sc3c([O-])c(Sc4cc(cc(Sc(c1)c2[O-])c4O)S(=O)(=O)[O-])cc(c3)S(=O)(=O)[O-])O.[K+].O.[K+].[K+].[K+].O.[Na+].O.[Na+].O.O.O.O
• Title of publication: A hetero-alkali metallic (Na, K) three-dimensional supramolecular assembly based on p-sulfonatothiacalix[4]arene
• Authors of publication: Kunda, Uma Maheswara Rao; Yamada, Manabu; Kimuro, Takashi; Katagiri, Hiroshi; Kondo, Yoshihiko; Hamada, Fumio
• Journal of publication: RSC Advances
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 38
• Pages of publication: 30140
• a: 12.291 ± 0.002 Å
• b: 12.542 ± 0.002 Å
• c: 14.204 ± 0.003 Å
• α: 73.826 ± 0.005°
• β: 86.706 ± 0.007°
• γ: 74.532 ± 0.005°
• Cell volume: 2026.4 ± 0.6 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0312
• Residual factor for significantly intense reflections: 0.0262
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No