Crystallography Open Database

Information card for entry 7206421

7206420 << 7206421 >> 7206422

Preview

Coordinates	7206421.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5,5-dichlorobarbituric acid
Formula	C4 H2 Cl2 N2 O3
Calculated formula	C4 H2 Cl2 N2 O3
SMILES	ClC1(Cl)C(=O)NC(=O)NC1=O
Title of publication	Barbiturates with hydrogen-bonded layer and framework structures
Authors of publication	Gelbrich, Thomas; Rossi, Denise; Häfele, Clemens A.; Griesser, Ulrich J.
Journal of publication	CrystEngComm
Year of publication	2011
Journal volume	13
Journal issue	17
Pages of publication	5502
a	11.3096 ± 0.0003 Å
b	12.9226 ± 0.0004 Å
c	29.1608 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	4261.8 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0389
Residual factor for significantly intense reflections	0.03
Weighted residual factors for significantly intense reflections	0.0638
Weighted residual factors for all reflections included in the refinement	0.0671
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
180395 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/64.	7206421.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7206421.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7206421.cif
27364	2011-10-03	../uploads/cif-deposit/cod/cif Adding structures of 7206419, 7206420, 7206421, 7206422, 7206423 via cif-deposit CGI script.	7206421.cif