Crystallography Open Database

Information card for entry 7215811

Preview

Coordinates	7215811.cif
Original paper (by DOI)	HTML

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 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 F_obs	No

Version history

Revision	Date	Message	Files
180489 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/58.	7215811.cif
116199	2014-06-07	cif/ Updating files of 7215811 Original log message: Adding full bibliography for 7215811.cif.	7215811.cif
113258	2014-05-09	cif/ Adding structures of 7215811 via cif-deposit CGI script.	7215811.cif