Information card for entry 4502551

Structure parameters

• Formula: C62 H81 Gd N O26 P S4
• Calculated formula: C62 H81 Gd N O26 P S4
• SMILES: [Gd]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])OS(=O)(c1cc2c([O-])c(c1)Cc1c(O)c(Cc3c(O)c(Cc4c(O)c(C2)cc(c4)S(=O)(=O)[O-])cc(c3)S(=O)(=O)[O-])cc(c1)S(=O)(=O)[O-])=O.O.O.O.[P+](Cc1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[N+]1(CCCC1)(C)CCCC
• Title of publication: p-Sulfonatocalix[4]arene−Pyrrolidinium Complexation in Building Multicomponent Layered Arrays
• Authors of publication: Ling, Irene; Alias, Yatimah; Sobolev, Alexandre N.; Raston, Colin L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 3
• Pages of publication: 1312
• a: 12.5895 ± 0.0003 Å
• b: 14.5373 ± 0.0003 Å
• c: 19.6811 ± 0.0003 Å
• α: 78.959 ± 0.002°
• β: 75.828 ± 0.002°
• γ: 73.233 ± 0.002°
• Cell volume: 3315.41 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No