Crystallography Open Database

Information card for entry 4117902

Preview

Coordinates	4117902.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H F2 K O4
Calculated formula	C4 H F2 K O4
SMILES	C(=C(/C(=O)[O-])F)(F)/C(O)=O.[K+]
Title of publication	Hydrogen-Bond Symmetry in Difluoromaleate Monoanion
Authors of publication	Charles L. Perrin; Phaneendrasai Karri; Curtis Moore; Arnold L. Rheingold
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	7766 - 7772
a	4.6377 ± 0.0003 Å
b	8.0574 ± 0.0006 Å
c	15.4299 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	576.58 ± 0.07 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	57
Hermann-Mauguin space group symbol	P b c m
Hall space group symbol	-P 2c 2b
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.112
Weighted residual factors for all reflections included in the refinement	0.1143
Goodness-of-fit parameter for all reflections included in the refinement	1.012
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178950 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/79.	4117902.cif
75040	2013-03-06	cif/ Adding structures of 4117902 via cif-deposit CGI script.	4117902.cif