Crystallography Open Database

Information card for entry 1558300

Preview

Coordinates	1558300.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound 2.C6H6
Chemical name	[{(py)U(OMe)1.69(OH)0.31U(O2C6H4)(py)}(LA)]
Formula	C81.69 H73.06 N10 O4 U2
Calculated formula	C81.687 H73.061 N10 O4 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	10.6363 ± 0.0006 Å
b	14.9997 ± 0.0008 Å
c	21.8493 ± 0.0012 Å
α	90.546 ± 0.004°
β	102.195 ± 0.005°
γ	94.113 ± 0.005°
Cell volume	3397.3 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0856
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.0629
Weighted residual factors for all reflections included in the refinement	0.07
Goodness-of-fit parameter for all reflections included in the refinement	1.019
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.	1558300.cif