Crystallography Open Database

Information card for entry 7234850

Preview

Coordinates	7234850.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H134 Ce2 Cl N4 Na O63 S8
Calculated formula	C78 H108 Ce2 Cl N4 Na O63 S8
SMILES	n1(c[n+](cc1)Cc1c(cccc1)C[n+]1ccn(CCCC)c1)CCCC.O.Oc1c2Cc3c(O)c(Cc4c(O)c(cc(c4)S(=O)(=O)[O-])Cc4cc(cc(c4O)Cc1cc(S(=O)(=O)[O-])c2)S(=O)(=O)[O-])cc(c3)S(=O)(=O)[O-].[Ce]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].Oc1c2Cc3c(O)c(Cc4c(O)c(cc(c4)S(=O)(=O)[O-])Cc4cc(cc(c4O)Cc1cc(S(=O)(=O)[O-])c2)S(=O)(=O)[O-])cc(c3)S(=O)(=O)[O-].[Ce]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[Cl-].[Na+].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	13.8053 ± 0.0003 Å
b	13.8709 ± 0.0003 Å
c	16.1942 ± 0.0004 Å
α	65.439 ± 0.002°
β	83.047 ± 0.002°
γ	87.191 ± 0.002°
Cell volume	2799.73 ± 0.12 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	0.0532
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	1.007
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
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.	7234850.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.	7234850.cif
220524	2019-10-30	cif/ Adding structures of 7234849, 7234850, 7234851, 7234852, 7234853, 7234854, 7234855, 7234856, 7234857 via cif-deposit CGI script.	7234850.cif