Crystallography Open Database

Information card for entry 7116128

Preview

Coordinates	7116128.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78.8 H97.6 I4 O15.7
Calculated formula	C78.8 H97.6 I4 O15.7
Title of publication	Tetraiodoethynyl resorcinarene cavitands as multivalent halogen bond donors
Authors of publication	L. Turunen; N. K. Beyeh; F. Pan; A. Valkonen; K. Rissanen
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	15920
a	14.9822 ± 0.0004 Å
b	16.9494 ± 0.0005 Å
c	17.6201 ± 0.0004 Å
α	96.532 ± 0.002°
β	101.584 ± 0.0019°
γ	113.2 ± 0.003°
Cell volume	3935.3 ± 0.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0818
Residual factor for significantly intense reflections	0.0728
Weighted residual factors for significantly intense reflections	0.1951
Weighted residual factors for all reflections included in the refinement	0.2091
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176453 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7.	7116128.cif
129084	2014-12-26	cif/ Adding structures of 7116128, 7116129, 7116130 via cif-deposit CGI script.	7116128.cif