Crystallography Open Database

Information card for entry 7116130

Preview

Coordinates	7116130.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C99 H147 Br2 Cl3 I4 N2 O11
Calculated formula	C99 H147 Br2 Cl3 I4 N2 O11
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	24.4168 ± 0.0007 Å
b	24.5753 ± 0.0013 Å
c	19.1408 ± 0.0006 Å
α	90°
β	106.621 ± 0.003°
γ	90°
Cell volume	11005.6 ± 0.8 Å³
Cell temperature	123 ± 0.1 K
Ambient diffraction temperature	123 ± 0.1 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0838
Residual factor for significantly intense reflections	0.0567
Weighted residual factors for significantly intense reflections	0.1431
Weighted residual factors for all reflections included in the refinement	0.1635
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	7116130.cif
129084	2014-12-26	cif/ Adding structures of 7116128, 7116129, 7116130 via cif-deposit CGI script.	7116130.cif