Crystallography Open Database

Information card for entry 7234851

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Coordinates	7234851.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C160 H224 Ce2 Cl N12 Na O104 S16
Calculated formula	C160 H180 Ce2 Cl N12 Na O104 S16
SMILES	c1(cc(ccc1)Cn1c[n+](cc1)C)Cn1c[n+](cc1)C.c1(cc(ccc1)Cn1cc[n+](C)c1)Cn1c[n+](cc1)C.[Ce]([OH2])([OH2])([OH2])([OH2])([OH2])(OS(=O)(=O)c1cc2c(O)c(Cc3c(O)c(Cc4c(O)c(Cc5c(O)c(C2)cc(S(O[Na]([OH2])([OH2])([OH2])[OH2])(=O)=O)c5)cc(S(=O)(=O)[O-])c4)cc(S(=O)(=O)[O-])c3)c1)([OH2])([OH2])[OH2].[Ce]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])(OS(=O)(c1cc2c(c(Cc3cc(cc(Cc4cc(S(=O)(=O)[O-])cc(c4O)Cc4cc(S(=O)(=O)[O-])cc(C2)c4O)c3O)S(=O)(=O)[O-])c1)O)=O)[OH2].[Cl-].O.O=S(=O)([O-])c1cc2Cc3c(O)c(cc(c3)S(=O)(=O)[O-])Cc3c(O)c(cc(c3)S(=O)(=O)[O-])Cc3cc(cc(Cc(c2O)c1)c3O)S(=O)(=O)[O-].Oc1c2cc(S(=O)(=O)[O-])cc1Cc1c(O)c(Cc3c(O)c(Cc4c(O)c(C2)cc(S(=O)(=O)[O-])c4)cc(S(=O)(=O)[O-])c3)cc(S(=O)(=O)[O-])c1.c1[n+](ccn1C)Cc1cccc(C[n+]2ccn(C)c2)c1.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	Influence of ortho- and meta-substituted N-heterocyclic dications towards the self-assembly of p-sulfonatocalix[4]arene
Authors of publication	Loh, Sze Le; Sobolev, Alexandre N.; Lim, Siew Huah; Ling, Irene
Journal of publication	CrystEngComm
Year of publication	2020
Journal volume	22
Journal issue	1
Pages of publication	52 - 60
a	13.9722 ± 0.0003 Å
b	17.1363 ± 0.0007 Å
c	44.1982 ± 0.0012 Å
α	97.328 ± 0.003°
β	93.974 ± 0.002°
γ	100.205 ± 0.003°
Cell volume	10284.1 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1649
Residual factor for significantly intense reflections	0.1084
Weighted residual factors for significantly intense reflections	0.2528
Weighted residual factors for all reflections included in the refinement	0.2942
Goodness-of-fit parameter for all reflections included in the refinement	1.246
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
257434 (current)	2020-10-06	cif/ Updating files of 7234849, 7234850, 7234851, 7234852, 7234853, 7234854, 7234855, 7234856, 7234857 Original log message: Adding full bibliography for 7234849--7234857.cif.	7234851.cif
247654	2020-02-04	cif/ Updating files of 7234849, 7234850, 7234851, 7234852, 7234853, 7234854, 7234855, 7234856, 7234857 Original log message: Adding full bibliography for 7234849--7234857.cif.	7234851.cif
220524	2019-10-30	cif/ Adding structures of 7234849, 7234850, 7234851, 7234852, 7234853, 7234854, 7234855, 7234856, 7234857 via cif-deposit CGI script.	7234851.cif