Crystallography Open Database

Information card for entry 1558303

Preview

Coordinates	1558303.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound 5.4py
Chemical name	[{(py)U(u-F)2U(u-O2C6H4)(py)}(LA)]
Formula	C94 H82 F2 N14 O2 U2
Calculated formula	C94 H82 F2 N14 O2 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	17.5381 ± 0.0004 Å
b	26.228 ± 0.0006 Å
c	17.8435 ± 0.0004 Å
α	90°
β	91.942 ± 0.002°
γ	90°
Cell volume	8203.1 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0758
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.0707
Weighted residual factors for all reflections included in the refinement	0.0784
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
253137 (current)	2020-06-13	cif/ Adding structures of 1558296, 1558297, 1558298, 1558299, 1558300, 1558301, 1558302, 1558303 via cif-deposit CGI script.	1558303.cif