Crystallography Open Database

Information card for entry 1558298

Preview

Coordinates	1558298.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound 8.solvent
Chemical name	[{(py)ClUOUCl(py)}(LA)]
Formula	C68 H58 Cl2 N10 O U2
Calculated formula	C68 H58 Cl2 N10 O U2
SMILES	[U]1234(Cl)(O[U]567(Cl)([N]8c9c%10cc%11c(cc%10ccc9)cccc%11[N]1=Cc1n3c(cc1)C(CC)(c1n2c(cc1)C=[N]4c1c2cc3c([N]5=Cc4n6c(cc4)C(c4n7c(C=8)cc4)(CC)CC)cccc3cc2ccc1)CC)[n]1ccccc1)[n]1ccccc1
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	12.2163 ± 0.0005 Å
b	13.1548 ± 0.0005 Å
c	21.1659 ± 0.001 Å
α	77.753 ± 0.004°
β	76.263 ± 0.004°
γ	72.589 ± 0.004°
Cell volume	3116 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0858
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1139
Weighted residual factors for all reflections included in the refinement	0.1241
Goodness-of-fit parameter for all reflections included in the refinement	1.054
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
253137 (current)	2020-06-13	cif/ Adding structures of 1558296, 1558297, 1558298, 1558299, 1558300, 1558301, 1558302, 1558303 via cif-deposit CGI script.	1558298.cif