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Information card for entry 7215811
Preview
Coordinates | 7215811.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C304 H496 Gd7 N80 Na7 O254 S32 |
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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 Å3 |
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 |
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The link is: https://www.crystallography.net/7215811.html
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