Crystallography Open Database

Information card for entry 1558296

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Structure parameters

Common name	Compound 1.3THF
Chemical name	[{(py)U(OH)2U(O2C6H4)(py)}(LA)]
Formula	C86 H88 N10 O7 U2
Calculated formula	C86 H88 N10 O7 U2
Title of publication	Selective Oxo Ligand Functionalisation and Substitution Reactivity in an Oxo/Catecholate-Bridged UIV/UIV Pacman Complex
Authors of publication	Cowie, Bradley E.; Douair, Iskander; Laurent, Maron; Love, Jason; Arnold, Polly Louise
Journal of publication	Chemical Science
Year of publication	2020
a	16.9463 ± 0.0003 Å
b	24.3235 ± 0.0004 Å
c	17.9675 ± 0.0003 Å
α	90°
β	98.7581 ± 0.0015°
γ	90°
Cell volume	7319.7 ± 0.2 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 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	0.0514
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.057
Weighted residual factors for all reflections included in the refinement	0.0615
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1558296.cif
253137	2020-06-13	cif/ Adding structures of 1558296, 1558297, 1558298, 1558299, 1558300, 1558301, 1558302, 1558303 via cif-deposit CGI script.	1558296.cif