Crystallography Open Database

Information card for entry 7240778

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Structure parameters

Formula	C32 H38 N2 O12 U
Calculated formula	C32 H38 N2 O12 U
SMILES	[U]123(=O)([O]=C(c4ccc(cc4)OC)O3)([O]=C(O1)c1ccc(cc1)OC)([O]=C(c1ccc(OC)cc1)O2)=O.n1(CC)cc[nH+]c1.CC(C)O
Title of publication	Variability of structural motifs in the crystal structure of U(VI) complexes with p-methoxybenzoic acid
Authors of publication	Andreev, Grigory; Budantseva, Nina; Levtsova, Anastasiya
Journal of publication	CrystEngComm
Year of publication	2020
a	9.4519 ± 0.0004 Å
b	28.081 ± 0.0011 Å
c	13.1169 ± 0.0005 Å
α	90°
β	103.668 ± 0.003°
γ	90°
Cell volume	3382.9 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0714
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1172
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240778.cif
253431	2020-06-25	cif/ Adding structures of 7240777, 7240778, 7240779 via cif-deposit CGI script.	7240778.cif