Information card for entry 7215811

Structure parameters

• Formula: C304 H496 Gd7 N80 Na7 O254 S32
• Calculated formula: C304 H276 Gd7 N80 Na7 O254 S32
• SMILES: C1c2c(c(cc(c2)S(=O)(=O)[O-])Cc2c(c(cc(c2)S(=O)(=O)[O-])Cc2c(c(cc(c2)S(=O)(=O)[O-])Cc2c(c1cc(c2)S(=O)(=O)[O-])O/C(=N/C#N)N)OC(=N\C#N)\N)O/C(=N/C#[N][Na](OS(=O)(c1cc2c(c(Cc3c(c(Cc4c(c(Cc5c(c(C2)cc(c5)S(=O)(=O)[O-])OC(=N\C#N)\N)cc(c4)S(=O)(=O)[O-])O)cc(c3)S(=O)(=O)[O-])OC(=N\C#[N][Gd]2([OH2][Gd]([OH2]2)([OH2])([OH2])[OH2])([OH2])([OH2])[OH2])\N)c1)O/C(=N/C#N)N)=O)([OH2])([OH2])([OH2])[OH2])N)O.C1c2c(c(cc(c2)S(=O)(=O)[O-])Cc2c(c(cc(c2)S(=O)(=O)[O-])Cc2c(c(cc(c2)S(=O)(=O)[O-])Cc2c(c1cc(c2)S(=O)(=O)[O-])O/C(=N/C#N)N)OC(=N\C#N)\N)O/C(=N/C#[N][Na](OS(=O)(c1cc2c(c(Cc3c(c(Cc4c(c(Cc5c(c(C2)cc(c5)S(=O)(=O)[O-])OC(=N\C#N)\N)cc(c4)S(=O)(=O)[O-])O)cc(c3)S(=O)(=O)[O-])OC(=N\C#N)\N)c1)O/C(=N/C#N)N)=O)([OH2])([OH2])([OH2])[OH2])N)O.C1c2c(c(cc(c2)S(=O)(=O)[O-])Cc2c(c(cc(c2)S(=O)(=O)[O-])Cc2c(c(cc(c2)S(=O)(=O)[O-])Cc2c(c1cc(c2)S(=O)(=O)[O-])O/C(=N/C#N)N)OC(=N\C#N)\N)O/C(=N/C#[N][Na](OS(=O)(c1cc2c(c(Cc3c(c(Cc4c(c(Cc5c(c(C2)cc(c5)S(=O)(=O)[O-])OC(=N\C#N)\N)cc(c4)S(=O)(=O)[O-])O)cc(c3)S(=O)(=O)[O-])OC(=N\C#N)\N)c1)O/C(=N/C#N)N)=O)([OH2])([OH2])([OH2])[OH2])N)O.C1c2c(O)c(cc(c2)S(=O)(=O)[O-])Cc2c(c(cc(c2)S(=O)(=O)[O-])Cc2c(c(cc(c2)S(=O)(=O)[O-])Cc2c(c1cc(c2)S(=O)(=O)[O-])O/C(=N/C#N)N)OC(=N\C#N)\N)O/C(N)=N/C#N.[O-]S(=O)(c1cc2c(c(Cc3c(c(Cc4c(c(Cc5c(c(C2)cc(c5)S(=O)(=O)[O-])OC(=N\C#N)\N)cc(c4)S(=O)(=O)[O-])O)cc(c3)S(=O)(=O)[O-])OC(=N\C#N)\N)c1)O/C(=N/C#N)N)=O.n1(C)c[n+](cc1)CCCC.n1(C)c[n+](cc1)CCCC.n1(C)c[n+](cc1)CCCC.n1(C)c[n+](cc1)CCCC.[Gd]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[Gd]([OH2])([OH2])([OH2])([OH2])[OH2][OH2].[Gd]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[Gd]([OH2])([OH2])([OH2])([OH2])[OH2][OH2].[Gd]1([OH2])([OH2])([OH2])([OH2])[OH2][Na]([OH2])[OH2]1.[Na]([OH2])([OH2])([OH2])([OH2])[OH2].[Na]([OH2])([OH2])([OH2])([OH2])[OH2].[Na]([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Manipulating the conformation and interplay of p-sulfonated calix[4]arenes by lower rim tri-substitution with N′-cyanocarbamimidate groups
• Authors of publication: Ling, Irene; Skelton, Brian W.; Sobolev, Alexandre N.; Alias, Yatimah; Raston, Colin L.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 23
• Pages of publication: 5159
• a: 39.799 ± 0.002 Å
• b: 31.5266 ± 0.0009 Å
• c: 22.974 ± 0.0011 Å
• α: 90°
• β: 117.023 ± 0.006°
• γ: 90°
• Cell volume: 25679 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.2253
• Residual factor for significantly intense reflections: 0.142
• Weighted residual factors for significantly intense reflections: 0.2837
• Weighted residual factors for all reflections included in the refinement: 0.3217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No