Information card for entry 7224629

Structure parameters

• Formula: C56 H68 Gd2 Na2 O67.07 S8
• Calculated formula: C56 H68 Gd2 Na2 O67.072 S8
• SMILES: [Gd]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])OS(=O)(=O)c1cc2c(O)c(c1)Cc1c(O)c(cc(S(=O)(=O)[O-])c1)Cc1c(O)c(Cc3c(O)c(cc(S(=O)(=O)O4)c3)C2)cc(c1)S(=O)(=O)O[Na]([OH2])([OH2])([OH2])([OH2])OS(=O)(=O)c1cc2c(O)c(c1)Cc1c(O)c(cc(S(=O)(=O)O[Na]4([OH2])([OH2])([OH2])[OH2])c1)Cc1c(O)c(Cc3c(O)c(cc(S(=O)(=O)O[Gd]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2])c3)C2)cc(c1)S(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Synthesis, structures and cytotoxicity studies of p-sulfonatocalix[4]arene lanthanide complexes
• Authors of publication: Miller-Shakesby, David M.; Burke, Benjamin P.; Nigam, Shubhanchi; Stasiuk, Graeme J.; Prior, Timothy J.; Archibald, Stephen J.; Redshaw, Carl
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 26
• Pages of publication: 4977
• a: 12.224 ± 0.0003 Å
• b: 13.6903 ± 0.0003 Å
• c: 14.0756 ± 0.0009 Å
• α: 90.71 ± 0.006°
• β: 105.688 ± 0.007°
• γ: 90.843 ± 0.006°
• Cell volume: 2267.23 ± 0.18 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: 0.0457
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No