Crystallography Open Database

Information card for entry 4513824

Preview

Coordinates	4513824.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C2 H5 Na3 O8
Calculated formula	C2 H5 Na3 O8
SMILES	C(=O)([O-])[O-].[Na+].[Na+].O.C(=O)([O-])O.O.[Na+]
Title of publication	A Prolific Catalyst for Selective Conversion of Neat Glycerol to Lactic Acid
Authors of publication	Lu, Zhiyao; Demianets, Ivan; Hamze, Rasha; Terrile, Nicholas J.; Williams, Travis J.
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	3
Pages of publication	2014
a	20.3758 ± 0.0009 Å
b	3.4577 ± 0.0002 Å
c	10.3049 ± 0.0004 Å
α	90°
β	106.491 ± 0.004°
γ	90°
Cell volume	696.15 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0292
Residual factor for significantly intense reflections	0.0272
Weighted residual factors for significantly intense reflections	0.0801
Weighted residual factors for all reflections included in the refinement	0.0817
Goodness-of-fit parameter for all reflections included in the refinement	1.168
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
181425 (current)	2016-04-04	cif/ Updating files of 4513822, 4513823, 4513824 Original log message: Adding full bibliography for 4513822--4513824.cif.	4513824.cif
176797	2016-02-21	cif/ Adding structures of 4513824 via cif-deposit CGI script.	4513824.cif