Crystallography Open Database

Information card for entry 7054210

Preview

Coordinates	7054210.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	para-sulfonatocalix(8)arene / 1,4-hexanediammonium cation complex
Formula	C69 H64 N6 O35 S8
Calculated formula	C69 H64 N6 O35 S8
Title of publication	Conformational extremes in the supramolecular assemblies of para-sulfonato-calix[8]arene
Authors of publication	Perret, Florent; Bonnard, Vanessa; Danylyuk, Oksana; Suwinska, Kinga; Coleman, Anthony W.
Journal of publication	New Journal of Chemistry
Year of publication	2006
Journal volume	30
Journal issue	7
Pages of publication	987
a	24.3724 ± 0.0009 Å
b	22.2422 ± 0.0008 Å
c	23.34 ± 0.001 Å
α	90 ± 0.002°
β	119.279 ± 0.002°
γ	90 ± 0.003°
Cell volume	11036.1 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.2058
Residual factor for significantly intense reflections	0.1892
Weighted residual factors for significantly intense reflections	0.4826
Weighted residual factors for all reflections included in the refinement	0.4992
Goodness-of-fit parameter for all reflections included in the refinement	2.196
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
180096 (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 7/05/42.	7054210.cif
114144	2014-05-22	cif/ Adding structures of 7054210, 7054211 via cif-deposit CGI script.	7054210.cif