Crystallography Open Database

Information card for entry 1508149

Preview

Coordinates	1508149.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C87 H86 Li2 N17 O2 U
Calculated formula	C87 H86 Li2 N17 O2 U
SMILES	[U]1234(=[O][Li]([n]5ccccc5)([n]5ccccc5)[n]5ccccc5)([n]5ccccc5)=[O][Li]5([n]6ccccc6)N6c7ccc6C(C)(C)c6ccc([nH]6)C=Nc6cc(C)c(C)cc6[N]1=Cc1ccc(C(c6n2c(cc6)C=[N]4c2c([N]5=C7)cc(C)c(C)c2)(C)C)n31.n1ccccc1.n1ccccc1.n1ccccc1.n1ccccc1
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	14.0928 ± 0.0003 Å
b	24.2786 ± 0.0003 Å
c	22.7601 ± 0.0004 Å
α	90°
β	90.769 ± 0.001°
γ	90°
Cell volume	7786.7 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0361
Residual factor for significantly intense reflections	0.0327
Weighted residual factors for significantly intense reflections	0.0819
Weighted residual factors for all reflections included in the refinement	0.0836
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1508149.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508149.cif
62695	2012-07-09	cif/ Adding structures of 1508149 via cif-deposit CGI script.	1508149.cif