Crystallography Open Database

Information card for entry 7028617

Preview

Coordinates	7028617.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H30 Br2 O4 P2 U
Calculated formula	C36 H30 Br2 O4 P2 U
SMILES	c1(ccccc1)P(=[O][U](=O)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)(=O)(Br)Br)(c1ccccc1)c1ccccc1
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	9.2695 ± 0.0019 Å
b	10.43 ± 0.002 Å
c	18.221 ± 0.004 Å
α	90°
β	97.91 ± 0.03°
γ	90°
Cell volume	1744.9 ± 0.6 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 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	0.1176
Residual factor for significantly intense reflections	0.1019
Weighted residual factors for significantly intense reflections	0.2766
Weighted residual factors for all reflections included in the refinement	0.2991
Goodness-of-fit parameter for all reflections included in the refinement	1.149
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.	7028617.cif
105376	2014-03-12	cif/ Adding structures of 7028616, 7028617, 7028618 via cif-deposit CGI script.	7028617.cif