Crystallography Open Database

Information card for entry 7240928

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Structure parameters

Formula	C16 H26 N4 O4 S2
Calculated formula	C16 H26 N4 O4 S2
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	9.294 ± 0.0002 Å
b	13.8446 ± 0.0004 Å
c	16.1184 ± 0.0004 Å
α	90°
β	93.793 ± 0.002°
γ	90°
Cell volume	2069.44 ± 0.09 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.0451
Residual factor for significantly intense reflections	0.0358
Weighted residual factors for significantly intense reflections	0.0847
Weighted residual factors for all reflections included in the refinement	0.0894
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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.	7240928.cif
254493	2020-07-23	cif/ Adding structures of 7240925, 7240926, 7240927, 7240928, 7240929 via cif-deposit CGI script.	7240928.cif