Crystallography Open Database

Information card for entry 1515022

Preview

Coordinates	1515022.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H77 N12 O7 U3
Calculated formula	C90 H77 N12 O7 U3
SMILES	[U]1234(O[U]567(O[U]89%10(O4)(=O)[n]4cccc%11cccc(N8C=C(c8ccc(cc8)C)C=[N]9c8cccc9ccc[n]%10c89)c4%11)(=O)[n]4cccc8cccc([N]5=CC(=CN6c5cccc6ccc[n]7c56)c5ccc(cc5)C)c48)(=O)[n]4cccc5cccc(N1C=C(c1ccc(cc1)C)C=[N]2c1cccc2ccc[n]3c12)c45.O(C(C)C)C(C)C
Title of publication	Magnetic communication and reactivity of a stable homometallic cation‒cation trimer of pentavalent uranyl
Authors of publication	Chatelain, Lucile; Mougel, Victor; Pécaut, Jacques; Mazzanti, Marinella
Journal of publication	Chemical Science
Year of publication	2012
Journal volume	3
Journal issue	4
Pages of publication	1075
a	16.7294 ± 0.0013 Å
b	16.6323 ± 0.0007 Å
c	29.5917 ± 0.0011 Å
α	90°
β	90.954 ± 0.005°
γ	90°
Cell volume	8232.7 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1377
Residual factor for significantly intense reflections	0.0768
Weighted residual factors for significantly intense reflections	0.1393
Weighted residual factors for all reflections included in the refinement	0.1614
Goodness-of-fit parameter for all reflections included in the refinement	1.096
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.	1515022.cif
110842	2014-04-20	cif/ Adding structures of 1515022, 1515023, 1515024 via cif-deposit CGI script.	1515022.cif