Crystallography Open Database

Information card for entry 7223236

Preview

Coordinates	7223236.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H3 Na O4
Calculated formula	C4 H3 Na O4
SMILES	C(=C\C(=O)[O-])/C(=O)O.[Na+]
Title of publication	Tuning of double-well potential of short strong hydrogen bond by ionic interactions in alkali metal hydrodicarboxylates
Authors of publication	Ananyev, Ivan V.; Bushmarinov, Ivan S.; Ushakov, Ivan E.; Aitkulova, Liliya I.; Lyssenko, Konstantin A.
Journal of publication	RSC Adv.
Year of publication	2015
a	5.3534 ± 0.0007 Å
b	6.6038 ± 0.0009 Å
c	7.9446 ± 0.0011 Å
α	82.252 ± 0.003°
β	88.021 ± 0.003°
γ	67.127 ± 0.002°
Cell volume	256.37 ± 0.06 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 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	0.0396
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.0953
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
170264 (current)	2015-11-12	cif/ Adding structures of 7223227, 7223228, 7223229, 7223230, 7223231, 7223232, 7223233, 7223234, 7223235, 7223236 via cif-deposit CGI script.	7223236.cif