Crystallography Open Database

Information card for entry 4503526

Preview

Coordinates	4503526.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 K2 N4 O22 U
Calculated formula	C16 H12 K2 N4 O22 U
SMILES	[K+].[U]1234(OC(=O)c5[n]3c(c(C(=O)O)nc5C(=O)O)C(=O)O1)(=O)(OC(=O)c1c(C(=O)O)nc(c(C(=O)O2)[n]14)C(=O)O)=O.O.O.[K+].O.O
Title of publication	Pyrazinetetracarboxylic Acid as an Assembler Ligand in Uranyl−Organic Frameworks
Authors of publication	Masci, Bernardo; Thuéry, Pierre
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	5
Pages of publication	1689
a	8.0517 ± 0.0003 Å
b	8.7548 ± 0.0004 Å
c	10.2542 ± 0.0004 Å
α	110.274 ± 0.002°
β	107.093 ± 0.003°
γ	90.135 ± 0.002°
Cell volume	643.71 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0148
Residual factor for significantly intense reflections	0.0127
Weighted residual factors for significantly intense reflections	0.033
Weighted residual factors for all reflections included in the refinement	0.0331
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
179569 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/35.	4503526.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4503526.cif
41610	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503522, 4503523, 4503524, 4503525, 4503526, 4503527 via cif-deposit CGI script.	4503526.cif