Crystallography Open Database

Information card for entry 4121593

Preview

Coordinates	4121593.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H31 N5 O10 U2
Calculated formula	C29 H31 N5 O10 U2
SMILES	[U]12(=O)([O]3[U]4(=O)(=O)([O]13)([n]1ccccc1)([n]1ccccc1)[O]=C(O4)C)(=O)([n]1ccccc1)([n]1ccccc1)[O]=C(O2)C.c1cnccc1
Title of publication	Photochemical water oxidation and origin of nonaqueous uranyl peroxide complexes.
Authors of publication	McGrail, Brendan T.; Pianowski, Laura S.; Burns, Peter C.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	13
Pages of publication	4797 - 4800
a	16.2238 ± 0.0009 Å
b	14.7598 ± 0.0007 Å
c	13.5765 ± 0.0007 Å
α	90°
β	104.881 ± 0.004°
γ	90°
Cell volume	3142 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0781
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1018
Weighted residual factors for all reflections included in the refinement	0.1161
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
179017 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/15.	4121593.cif
176810	2016-02-21	cif/4 Fixing Z values and formulae	4121593.cif
109077	2014-04-08	cif/ Adding structures of 4121593 via cif-deposit CGI script.	4121593.cif