Crystallography Open Database

Information card for entry 1543452

Preview

Coordinates	1543452.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C3 H4 Na2 O5
Calculated formula	C3 H4 Na2 O5
SMILES	[Na+].O=C(CC(=O)[O-])[O-].[Na+].O
Title of publication	Solubilities and Glass Formation in Aqueous Solutions of the Sodium Salts of Malonic Acid With and Without Ammonium Sulfate.
Authors of publication	Kissinger, Jared A.; Buttke, Lukas G.; Vinokur, Anastasiya I.; Guzei, Ilia A.; Beyer, Keith D.
Journal of publication	The journal of physical chemistry. A
Year of publication	2016
Journal volume	120
Journal issue	21
Pages of publication	3827 - 3834
a	10.4604 ± 0.0007 Å
b	15.2727 ± 0.0011 Å
c	7.3353 ± 0.0005 Å
α	90°
β	104.354 ± 0.003°
γ	90°
Cell volume	1135.29 ± 0.14 Å³
Cell temperature	100 K
Ambient diffraction temperature	99.98 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0244
Residual factor for significantly intense reflections	0.0242
Weighted residual factors for significantly intense reflections	0.0647
Weighted residual factors for all reflections included in the refinement	0.0648
Goodness-of-fit parameter for all reflections included in the refinement	1.135
Diffraction radiation probe	x-ray
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
183548 (current)	2016-06-16	cif/ Adding structures of 1543452 via cif-deposit CGI script.	1543452.cif