Crystallography Open Database

Information card for entry 7028616

Preview

Coordinates	7028616.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H48 Cl4 Li2 N6 O4 P2 U
Calculated formula	C48 H48 Cl4 Li2 N6 O4 P2 U
SMILES	[Li]1([N]#CC)([N]#CC)[O](=P(c2ccccc2)(c2ccccc2)c2ccccc2)[Li]([N]#CC)([N]#CC)[O]1(=P(c1ccccc1)(c1ccccc1)c1ccccc1).O=[U](=O)(Cl)(Cl)(Cl)Cl.C(#N)C.C(#N)C
Title of publication	Synthesis, structure and photophysical properties of [UO2X2(O=PPh3)2] (X = Cl, Br, I).
Authors of publication	Hashem, Emtithal; McCabe, Thomas; Schulzke, Carola; Baker, Robert J.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	3
Pages of publication	1125 - 1131
a	9.5374 ± 0.0019 Å
b	12.329 ± 0.003 Å
c	13.578 ± 0.003 Å
α	114.91 ± 0.03°
β	93.92 ± 0.03°
γ	108.1 ± 0.03°
Cell volume	1339.1 ± 0.8 Å³
Cell temperature	108 ± 2 K
Ambient diffraction temperature	108 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0193
Residual factor for significantly intense reflections	0.0193
Weighted residual factors for significantly intense reflections	0.056
Weighted residual factors for all reflections included in the refinement	0.056
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
179992 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/86.	7028616.cif
105376	2014-03-12	cif/ Adding structures of 7028616, 7028617, 7028618 via cif-deposit CGI script.	7028616.cif