Crystallography Open Database

Information card for entry 4512378

Preview

Coordinates	4512378.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H45 N11 O2 S5 U
Calculated formula	C29 H45 N11 O2 S5 U
SMILES	[U](N=C=S)(N=C=S)(N=C=S)(N=C=S)(N=C=S)(=O)=O.n1(c[n+](cc1)CCCC)C.n1(c[n+](cc1)CCCC)C.n1(c[n+](cc1)CCCC)C
Title of publication	Crystallization in Ionic Liquids: Synthesis, Properties, and Polymorphs of Uranyl Salts
Authors of publication	Qu, Feng; Zhu, Qian-Qian; Liu, Chun-Li
Journal of publication	Crystal Growth & Design
Year of publication	2014
Journal volume	14
Journal issue	12
Pages of publication	6421
a	16.7336 ± 0.0007 Å
b	17.8778 ± 0.0007 Å
c	14.9349 ± 0.0008 Å
α	90°
β	110.211 ± 0.005°
γ	90°
Cell volume	4192.8 ± 0.4 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	6
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	0.0763
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1
Weighted residual factors for all reflections included in the refinement	0.1173
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179670 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/23.	4512378.cif
131334	2015-02-07	cif/ Updating files of 4512377, 4512378, 4512379, 4512380, 4512381, 4512382, 4512383, 4512384, 4512385, 4512386 Original log message: Adding full bibliography for 4512377--4512386.cif.	4512378.cif
127612	2014-11-21	cif/ Adding structures of 4512377, 4512378, 4512379, 4512380, 4512381, 4512382, 4512383, 4512384, 4512385, 4512386 via cif-deposit CGI script.	4512378.cif