Crystallography Open Database

Information card for entry 4336531

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Structure parameters

Formula	C44 H32 N6 O12 U
Calculated formula	C44 H32 N6 O12 U
SMILES	C1(=O)c2cc(cc(C(=O)O[U]3(=O)(=O)(O1)OC(=O)c1cc(cc(C(=O)O3)n1)O)n2)O.c1n(cc[nH+]1)c1ccc(cc1)c1ccccc1.c1[nH]cc[n+]1c1ccc(cc1)c1ccccc1
Title of publication	Synthesis, Structures, and Properties of Uranyl Hybrids Constructed by a Variety of Mono- and Polycarboxylic Acids
Authors of publication	Weiting Yang; Song Dang; Hao Wang; Tao Tian; Qing-Jiang Pan; Zhong-Ming Sun
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	12394 - 12402
a	24.0648 ± 0.0014 Å
b	10.8935 ± 0.0006 Å
c	15.181 ± 0.0009 Å
α	90°
β	97.925 ± 0.001°
γ	90°
Cell volume	3941.7 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 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	0.0278
Residual factor for significantly intense reflections	0.0224
Weighted residual factors for significantly intense reflections	0.05
Weighted residual factors for all reflections included in the refinement	0.052
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
301839 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure.	4336531.cif
179468	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/65.	4336531.cif
102535	2014-02-21	cif/ Adding structures of 4336531 via cif-deposit CGI script.	4336531.cif