Crystallography Open Database

Information card for entry 4341269

Preview

Coordinates	4341269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H40 Cl4 O2 P2 U
Calculated formula	C48 H40 Cl4 O2 P2 U
SMILES	c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[U](=O)(=O)(Cl)(Cl)(Cl)Cl.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Lattice Solvent and Crystal Phase Effects on the Vibrational Spectra of UO2Cl4(2-).
Authors of publication	Schnaars, David D.; Wilson, Richard E.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	20
Pages of publication	11036 - 11045
a	12.9364 ± 0.0008 Å
b	10.7145 ± 0.0006 Å
c	19.5933 ± 0.0009 Å
α	90°
β	124.158 ± 0.003°
γ	90°
Cell volume	2247.3 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.047
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0517
Weighted residual factors for all reflections included in the refinement	0.0573
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
179515 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/12.	4341269.cif
126913	2014-11-12	cif/ Updating files of 4341268, 4341269, 4341270, 4341271, 4341272, 4341273 Original log message: Adding full bibliography for 4341268--4341273.cif.	4341269.cif
125236	2014-10-10	cif/ Adding structures of 4341268, 4341269, 4341270, 4341271, 4341272, 4341273 via cif-deposit CGI script.	4341269.cif