Crystallography Open Database

Information card for entry 1508150

Preview

Coordinates	1508150.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C92 H90 Li3 N18 O2 U
Calculated formula	C92 H90 Li3 N18 O2 U
SMILES	Cc1cc2c(cc1C)[N]1=Cc3ccc4C(c5ccc6C=[N]7c8c(cc(C)c(C)c8)[N]8=Cc9ccc%10C(c%11ccc%12C=[N]2[U]8(n%11%12)(n9%10)([n]2ccccc2)(O[Li]([n]2ccccc2)([n]2ccccc2)[n]2ccccc2)[O]([Li]1(n34)[n]1ccccc1)[Li]7(n56)[n]1ccccc1)(C)C)(C)C.c1ccncc1.c1cccnc1.c1ccccn1.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	15.0681 ± 0.0004 Å
b	15.9581 ± 0.0004 Å
c	19.1549 ± 0.0005 Å
α	94.953 ± 0.001°
β	90.628 ± 0.001°
γ	114.436 ± 0.001°
Cell volume	4172.18 ± 0.19 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	0.0552
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.0853
Weighted residual factors for all reflections included in the refinement	0.0888
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.	1508150.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508150.cif
62696	2012-07-09	cif/ Adding structures of 1508150 via cif-deposit CGI script.	1508150.cif