Crystallography Open Database

Information card for entry 7116129

Preview

Coordinates	7116129.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C103 H111 I4 N7 O8
Calculated formula	C103 H111 I4 N7 O8
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	27.3028 ± 0.0005 Å
b	12.2692 ± 0.0002 Å
c	29.324 ± 0.0005 Å
α	90°
β	90.8176 ± 0.0015°
γ	90°
Cell volume	9822.1 ± 0.3 Å³
Cell temperature	123.01 ± 0.1 K
Ambient diffraction temperature	123.01 ± 0.1 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	0.0488
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1141
Weighted residual factors for all reflections included in the refinement	0.1204
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
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
180275 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/61.	7116129.cif
129084	2014-12-26	cif/ Adding structures of 7116128, 7116129, 7116130 via cif-deposit CGI script.	7116129.cif