Crystallography Open Database

Information card for entry 4503799

Preview

Coordinates	4503799.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-Ethynyl-2,4(1H,3H)-pyrimidinedione - eniluracil
Formula	C6 H4 N2 O2
Calculated formula	C6 H4 N2 O2
Title of publication	Predictable Disorder versus Polymorphism in the Rationalization of Structural Diversity: A Multidisciplinary Study of Eniluracil
Authors of publication	Copley, Royston C. B.; Barnett, Sarah A.; Karamertzanis, Panagiotis G.; Harris, Kenneth D. M.; Kariuki, Benson M.; Xu, Mingcan; Nickels, E. Anne; Lancaster, Robert W.; Price, Sarah L.
Journal of publication	Crystal Growth & Design
Year of publication	2008
Journal volume	8
Journal issue	9
Pages of publication	3474
a	9.0169 ± 0.0003 Å
b	6.8086 ± 0.0002 Å
c	9.3777 ± 0.0003 Å
α	90°
β	101.209 ± 0.0017°
γ	90°
Cell volume	564.74 ± 0.03 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1449
Weighted residual factors for all reflections included in the refinement	0.1478
Goodness-of-fit parameter for all reflections included in the refinement	1.173
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179572 (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 4/50/37.	4503799.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4503799.cif
41772	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4503799 via cif-deposit CGI script.	4503799.cif