Crystallography Open Database

Information card for entry 4122971

Preview

Coordinates	4122971.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C180 H180 N90 O54
Calculated formula	C180 H179.76 N90 O54
Title of publication	Cucurbit[6]uril-Based Supramolecular Assemblies: Possible Application in Radioactive Cesium Cation Capture.
Authors of publication	Chen, Kai; Kang, Yan-Shang; Zhao, Yue; Yang, Ji-Min; Lu, Yi; Sun, Wei-Yin
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141119145920008
a	23.6641 ± 0.0018 Å
b	23.6641 ± 0.0018 Å
c	31.78 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	15412.2 ± 1.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	176
Hermann-Mauguin space group symbol	P 63/m
Hall space group symbol	-P 6c
Residual factor for all reflections	0.2055
Residual factor for significantly intense reflections	0.1159
Weighted residual factors for significantly intense reflections	0.2343
Weighted residual factors for all reflections included in the refinement	0.2503
Goodness-of-fit parameter for all reflections included in the refinement	1.197
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
179031 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/29.	4122971.cif
127674	2014-11-21	cif/ Adding structures of 4122970, 4122971, 4122972 via cif-deposit CGI script.	4122971.cif