Crystallography Open Database

Information card for entry 1508148

Preview

Coordinates	1508148.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H97 Li N8 O9 U
Calculated formula	C70 H97 Li N8 O9 U
SMILES	Cc1cc2c(cc1C)[N]1=Cc3ccc4C(c5ccc(C=Nc6c(cc(C)c(C)c6)[N]6=Cc7ccc8C(c9ccc%10C=[N]2[U]6(n9%10)(n78)([O]2CCCC2)([O][Li]1(n34)[O]1CCCC1)=O)(C)C)[nH]5)(C)C.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1.C1CCCO1
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	12.9187 ± 0.0006 Å
b	16.9057 ± 0.0007 Å
c	17.0274 ± 0.0007 Å
α	107.186 ± 0.003°
β	96.271 ± 0.003°
γ	106.235 ± 0.003°
Cell volume	3335.6 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0628
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1179
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
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.	1508148.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508148.cif
62694	2012-07-09	cif/ Adding structures of 1508148 via cif-deposit CGI script.	1508148.cif