Crystallography Open Database

Information card for entry 7116861

Preview

Coordinates	7116861.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C77 H76 K N15 O2 U
Calculated formula	C77 H77 K N15 O2 U
SMILES	c12ccc3C(C)(C)c4ccc5C=[N]6c7cc(C)c(C)cc7N=Cc7ccc([nH]7)C(C)(C)c7ccc([nH]7)C=Nc7cc(C)c(C)cc7[N](=C1)[U]6([n]1ccccc1)(=O)(=O)(n45)n23.[K]([n]1ccccc1)([n]1ccccc1)([n]1ccccc1).c1ccccn1.c1ccccn1.c1ccccn1
Title of publication	Catalytic one-electron reduction of uranyl(VI) to Group 1 uranyl(V) complexes via Al(III) coordination
Authors of publication	Markus Zegke; Gary S. Nichol; Polly L. Arnold; Jason B. Love
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	5876
a	13.693 ± 0.0003 Å
b	21.7419 ± 0.0005 Å
c	24.2382 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	7216 ± 0.3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0418
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0581
Weighted residual factors for all reflections included in the refinement	0.0611
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
180282 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/68.	7116861.cif
134268	2015-03-23	cif/ Adding structures of 7116856, 7116857, 7116858, 7116859, 7116860, 7116861 via cif-deposit CGI script.	7116861.cif