Information card for entry 7122190

Structure parameters

• Formula: C56 H106 Na2 O65 S8 Y2
• Calculated formula: C56 H105 Na2 O65 S8 Y2
• SMILES: C1c2c(O)c(cc(S(=O)(=O)O[Y]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2])c2)Cc2c(O)c(cc(c2)S(=O)(=O)O2)Cc3c(O)c(Cc4c(c1cc(S(=O)(=O)[O-])c4)O)cc(c3)S(=O)(=O)O[Na]([OH2])([OH2])([OH2])([OH2])OS(=O)(=O)c1cc3c(c(c1)Cc1cc(S(=O)(=O)[O-][Y]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2])cc(c1O)Cc1cc(cc(c1O)Cc1cc(cc(c1O)C3)S(=O)(=O)O[Na]2([OH2])([OH2])([OH2])[OH2])S(=O)(=O)[O-])O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Phase dependent structural perturbation of a robust multicomponent assembled icosahedral array.
• Authors of publication: Ling, Irene; Kumari, Harshita; Mirzamani, Marzieh; Sobolev, Alexandre N.; Garvey, Christopher J.; Atwood, Jerry L.; Raston, Colin L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 77
• Pages of publication: 10824 - 10827
• a: 12.1783 ± 0.0005 Å
• b: 13.4788 ± 0.0006 Å
• c: 27.6293 ± 0.0011 Å
• α: 89.078 ± 0.001°
• β: 80.089 ± 0.001°
• γ: 88.413 ± 0.001°
• Cell volume: 4465.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0682
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No