Crystallography Open Database

Information card for entry 7052032

7052031 << 7052032 >> 7052033

Preview

Coordinates	7052032.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H92 N8 O26 S6
Calculated formula	C60 H92 N8 O26 S6
SMILES	c12cc(cc(c1O)Cc1cc(cc(c1O)Cc1cc(cc(c1O)Cc1cc(cc(c1O)Cc1cc(cc(c1O)Cc1cc(cc(c1O)C2)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].C[NH2+]C.C[NH2+]C.C[NH2+]C.CN(C)C=O.C(=O)N(C)C.C[NH2+]C.C[NH2+]C.C[NH2+]C
Title of publication	Stepped layers in the complexes of para-sulfonatocalix[6]arene with dimethylammonium and bis-6-aminohexylammonium cations
Authors of publication	Lazar, Adina N.; Danylyuk, Oksana; Suwinska, Kinga; Kassab, Rima; Coleman, Anthony W.
Journal of publication	New Journal of Chemistry
Year of publication	2008
Journal volume	32
Journal issue	12
Pages of publication	2116
a	12.2408 ± 0.0005 Å
b	12.442 ± 0.0005 Å
c	12.8054 ± 0.0005 Å
α	87.975 ± 0.002°
β	70.696 ± 0.002°
γ	75.688 ± 0.002°
Cell volume	1781.19 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0786
Residual factor for significantly intense reflections	0.0648
Weighted residual factors for significantly intense reflections	0.1413
Weighted residual factors for all reflections included in the refinement	0.1472
Goodness-of-fit parameter for all reflections included in the refinement	1.148
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180074 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/20.	7052032.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052032.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052032.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.	7052032.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.	7052032.cif