Information card for entry 7224063

Structure parameters

• Formula: C29 H29 K4 N Na2 O24 S8
• Calculated formula: C29 H28.692 K4 N Na2 O24 S8
• SMILES: c1([O-])c(cc(S(=O)(=O)[O-])cc1Sc2c(O)c(cc(S(=O)(=O)[O-])c2)Sc1c2[O-])Sc3c(O)c(Sc2cc(c1)S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c3.[Na+].O.[Na+].[K+].O.[K+].[K+].[K+].O.O.O=n1ccccc1.O.O.O
• Title of publication: Self-induced organic guest packed in three dimensional architecture based on hetero-alkali metallic sulfonatothiacalix[4]arene
• Authors of publication: Kunda, Uma Maheswara Rao; Yamada, Manabu; Katagiri, Hiroshi; Hamada, Fumio
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 11.722 ± 0.002 Å
• b: 14.44 ± 0.003 Å
• c: 26.137 ± 0.005 Å
• α: 90°
• β: 93.644 ± 0.002°
• γ: 90°
• Cell volume: 4415.2 ± 1.5 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 7
• 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: 0.0509
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.092
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No