Crystallography Open Database

Information card for entry 4500834

Preview

Coordinates	4500834.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H76 N25 O33.5 U3
Calculated formula	C52 H69 N25 O33.5 U3
Title of publication	Uranyl Ion Complexation by Aliphatic Dicarboxylic Acids in the Presence of Cucurbiturils as Additional Ligands or Structure-Directing Agents
Authors of publication	Thuéry, Pierre
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	6
Pages of publication	2606
a	12.573 ± 0.0006 Å
b	15.38 ± 0.0006 Å
c	20.3515 ± 0.0009 Å
α	88.261 ± 0.002°
β	89.67 ± 0.002°
γ	73.475 ± 0.002°
Cell volume	3771.1 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0568
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.1143
Weighted residual factors for all reflections included in the refinement	0.1225
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4500834.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500834.cif
34648	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500830, 4500831, 4500832, 4500833, 4500834, 4500835, 4500836, 4500837, 4500838 via cif-deposit CGI script.	4500834.cif