Crystallography Open Database

Information card for entry 7240929

Preview

Structure parameters

Formula	C20 H27 Cl N4 O8 S2 U
Calculated formula	C20 H27 Cl N4 O8 S2 U
SMILES	[U]123(OC(=[O]1)C)([O]=C(O3)C)(=O)(=O)[O]=C(O2)C.S(Cc1c2ccccc2c(cc1)CSC(=[NH2+])N)C(=[NH2+])N.[Cl-]
Title of publication	New uranium(VI) and isothiouronium complexes: synthesis, crystal structure, spectroscopic characterization and a DFT study
Authors of publication	Grabias, Ewelina; Tarasiuk, Bogdan; Dołęga, Anna; Majdan, Marek
Journal of publication	CrystEngComm
Year of publication	2020
a	12.442 ± 0.006 Å
b	7.5206 ± 0.0015 Å
c	29.72 ± 0.01 Å
α	90°
β	96.79 ± 0.03°
γ	90°
Cell volume	2761.4 ± 1.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
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	0.0485
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1172
Weighted residual factors for all reflections included in the refinement	0.1185
Goodness-of-fit parameter for all reflections included in the refinement	1.175
Diffraction radiation probe	x-ray
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.	7240929.cif
254493	2020-07-23	cif/ Adding structures of 7240925, 7240926, 7240927, 7240928, 7240929 via cif-deposit CGI script.	7240929.cif