Crystallography Open Database

Information card for entry 1508151

Preview

Coordinates	1508151.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C76 H114 Li4 N9 O9 Si2 U
Calculated formula	C76 H114 Li4 N9 O9 Si2 U
SMILES	[U]1234([O]56[Li]7([O]8CCCC8)[N]89[Li]5([O]5CCCC5)[N]5%10[Li]6([O]6CCCC6)[N]6=CC5=CC=C%10C(C)(C)C8=CC=C9C=[N]7c5cc(C)c(C)cc5[N]1=Cc1n2c(cc1)C(C)(C)c1n3c(cc1)C=[N]4c1cc(C)c(C)cc61)(=[O][Li]([O]1CCCC1)[N]([Si](C)(C)C)[Si](C)(C)C)[O]1CCCC1.O1CCCC1.O1CCCC1
Title of publication	Uranyl oxo activation and functionalization by metal cation coordination.
Authors of publication	Arnold, Polly L.; Pécharman, Anne-Frédérique; Hollis, Emmalina; Yahia, Ahmed; Maron, Laurent; Parsons, Simon; Love, Jason B.
Journal of publication	Nature chemistry
Year of publication	2010
Journal volume	2
Journal issue	12
Pages of publication	1056 - 1061
a	12.2088 ± 0.0003 Å
b	16.2176 ± 0.0005 Å
c	20.9697 ± 0.0006 Å
α	75.391 ± 0.002°
β	86.593 ± 0.002°
γ	80.083 ± 0.002°
Cell volume	3957.1 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0396
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for all reflections included in the refinement	0.0887
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508151.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508151.cif
62697	2012-07-09	cif/ Adding structures of 1508151 via cif-deposit CGI script.	1508151.cif