Crystallography Open Database

Information card for entry 4500492

Preview

Coordinates	4500492.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H13 N5 O6
Calculated formula	C13 H13 N5 O6
SMILES	O=C(NCc1ccc[nH+]c1)Nc1ccc(N(=O)=O)cc1.N(=O)(=O)[O-]
Title of publication	Binding of Polyatomic Anions with Protonated Ureido-pyridyl Ligands
Authors of publication	Marivel, S.; Arunachalam, M.; Ghosh, Pradyut
Journal of publication	Crystal Growth & Design
Year of publication	2011
Journal volume	11
Journal issue	5
Pages of publication	1642
a	8.256 ± 0.001 Å
b	9.084 ± 0.001 Å
c	10.619 ± 0.001 Å
α	103.73 ± 0.01°
β	102.17 ± 0.01°
γ	102.31 ± 0.01°
Cell volume	726.62 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0352
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.0955
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
179535 (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 4/50/04.	4500492.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4500492.cif
34517	2012-02-25	../uploads/cif-deposit/cod/cif Adding structures of 4500492, 4500493, 4500494, 4500495, 4500496, 4500497 via cif-deposit CGI script.	4500492.cif