Information card for entry 2218560

Structure parameters

• Chemical name: Bis[hexaaquacobalt(II)] 25,26,27,28-tetrahydroxy-2,8,14,19- tetrathiacalix[4]arene-5,11,17,23-tetrasulfonate monohydrate
• Formula: C24 H38 Co2 O29 S8
• Calculated formula: C24 H36 Co2 O29 S8
• SMILES: c1(c2cc(cc1Sc1c(c(cc(c1)S(=O)(=O)[O-])Sc1c(c(cc(S(=O)(=O)[O-])c1)Sc1c(O)c(S2)cc(c1)S(=O)(=O)[O-])O)O)S(=O)(=O)[O-])O.[Co]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[Co]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O
• Title of publication: Bis[hexaaquacobalt(II)] 25,26,27,28-tetrahydroxy-2,8,14,19-tetrathiacalix[4]arene-5,11,17,23-tetrasulfonate monohydrate
• Authors of publication: Akashi, Haruo; Ichikawa, Misato
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 6
• Pages of publication: m797 - m798
• a: 11.9955 ± 0.0005 Å
• b: 14.0628 ± 0.001 Å
• c: 12.8907 ± 0.0011 Å
• α: 90°
• β: 95.638 ± 0.003°
• γ: 90°
• Cell volume: 2164 ± 0.3 ų
• Cell temperature: 93 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes