Information card for entry 4509712

Structure parameters

• Formula: C120 H148 Gd N4 Na O56 P2 S8
• Calculated formula: C120 H92 Gd N4 Na O56 P2 S8
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.C[n+]1cn(cc1)Cc1ccc(Cn2c[n+](C)cc2)cc1.C1c2c([O-])c(Cc3c([O-])c(Cc4c([O-])c(cc(S(=O)(=O)[O-])c4)Cc4c([O-])c1cc(S(=O)(=O)[O-])c4)cc(S(=O)(=O)[O-])c3)cc(S(=O)(=O)[O-])c2.[Gd]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[Na+].O.O=S(=O)([O-])c1cc2Cc3c([O-])c(Cc4c([O-])c(Cc5c([O-])c(Cc(c2[O-])c1)cc(S(=O)(=O)[O-])c5)cc(S(=O)(=O)[O-])c4)cc(S(=O)(=O)[O-])c3.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Constructing Multicomponent Materials Containing Cavitands, and Phosphonium and Imidazolium Cations
• Authors of publication: Ling, Irene; Alias, Yatimah; Sobolev, Alexandre N.; Raston, Colin L.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 10
• Pages of publication: 4497
• a: 14.6966 ± 0.0002 Å
• b: 23.2019 ± 0.0004 Å
• c: 24.7174 ± 0.0004 Å
• α: 112.758 ± 0.002°
• β: 90.418 ± 0.001°
• γ: 104.35 ± 0.001°
• Cell volume: 7479.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1926
• Residual factor for significantly intense reflections: 0.15
• Weighted residual factors for significantly intense reflections: 0.3651
• Weighted residual factors for all reflections included in the refinement: 0.3943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No