Information card for entry 7054173

Structure parameters

• Formula: C156 H180 Cl Gd2.67 Na2 O78 P3 S12
• Calculated formula: C156 H120 Cl Gd2.66 Na2 O78 P3 S12
• SMILES: [Gd]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])(OS(=O)(=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-])OS(=O)(=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[Gd]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2])cc(c1)S(=O)(=O)[O-].[Gd](Cl)([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])OS(=O)(=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-].[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Na+].O.O.[Na+].O.O.O.O.O.O.O.O
• Title of publication: Controlling the interplay of large organic ions: para-sulfonato-calix[4]arene and phosphonium cations
• Authors of publication: Makha, Mohamed; Alias, Yatimah; Raston, Colin L.; Sobolev, Alexandre N.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2007
• Journal volume: 31
• Journal issue: 5
• Pages of publication: 662
• a: 32.032 ± 0.005 Å
• b: 11.43 ± 0.002 Å
• c: 50.944 ± 0.007 Å
• α: 90°
• β: 91.744 ± 0.002°
• γ: 90°
• Cell volume: 18643 ± 5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 8
• 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: 0.2607
• Residual factor for significantly intense reflections: 0.1206
• Weighted residual factors for significantly intense reflections: 0.2897
• Weighted residual factors for all reflections included in the refinement: 0.3779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No