Crystallography Open Database

Information card for entry 7052029

7052028 << 7052029 >> 7052030

Preview

Coordinates	7052029.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H153 Eu2 N2 Na2 O79.5 S10
Calculated formula	C82 H64 Eu2 N2 Na O79.5 S10
SMILES	O.n1(ccc(cc1)C)=O.[Eu]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.c1(cc2Cc3cc(S(=O)(=O)[O-])cc(Cc4cc(S(=O)(=O)[O-])cc(Cc5cc(S(=O)(=O)[O-])cc(Cc6cc(cc(Cc(c1)c2O)c6O)S(=O)(=O)[O-])c5O)c4O)c3O)S(=O)(=O)O[Na]([OH2])([OH2])([OH2])OS(=O)(=O)c1cc2c(c(c1)Cc1cc(S(=O)(=O)[O-])cc(Cc3cc(S(=O)(=O)[O-])cc(Cc4cc(S(=O)(=O)[O-])cc(Cc5cc(cc(C2)c5O)S(=O)(=O)[O-])c4O)c3O)c1O)O.O.O.O.O.O.O.O.O.O.O.O.O.n1(ccc(cc1)C)=O.[Eu]([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])([OH2])[OH2]
Title of publication	Versatility of p-sulfonatocalix[5]arene in building up multicomponent bilayers
Authors of publication	Dalgarno, Scott J.; Warren, John E.; Atwood, Jerry L.; Raston, Colin L.
Journal of publication	New Journal of Chemistry
Year of publication	2008
Journal volume	32
Journal issue	12
Pages of publication	2100
a	19.1391 ± 0.0003 Å
b	21.8802 ± 0.0003 Å
c	29.514 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	12359.5 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1044
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.1802
Weighted residual factors for all reflections included in the refinement	0.2144
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
287753 (current)	2023-11-23	Fixing Z values and formulae	7052029.cif
176453	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7052029.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052029.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052029.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7052029.cif
1173	2010-05-16	cif/7/: adding data from Dalton-Trans-2008, New-J-Chem-2008, Org-Biomol-Chem-2008 and RSC-2008 processing.	7052029.cif