Information card for entry 7209927

Structure parameters

• Formula: C36 H18 Lu2 O56 S12
• Calculated formula: C36 H18 Lu2 O56 S12
• SMILES: c1(cc2c(c(c1)Sc1cc(S(=O)(=O)[O-])cc(Sc3cc(S(=O)(=O)[O-])cc(Sc4cc(cc(c4O)Sc4cc(S(=O)(=O)[O-])cc(Sc5cc(S(=O)(=O)[O-])cc(S2)c5O)c4O)S(=O)(=O)[O-])c3O)c1O)O)S(=O)(=O)[O-].[Lu]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O.O.O.[Lu]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O.O.O
• Title of publication: Supramolecular assemblies with water-soluble p-sulfonatothiacalix[6]arene lanthanide complexes: one-dimensional ‘ladder-type’ coordination polymers and one-dimensional hydrogen-bonded polymers
• Authors of publication: Yamada, Manabu; Hamada, Fumio
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 28
• Pages of publication: 5703
• a: 14.9888 ± 0.0007 Å
• b: 12.4793 ± 0.0006 Å
• c: 20.4181 ± 0.001 Å
• α: 90°
• β: 109.189 ± 0.0015°
• γ: 90°
• Cell volume: 3607 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No