Crystallography Open Database

Information card for entry 1518933

Preview

Coordinates	1518933.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H7 Na O4
Calculated formula	C8 H7 Na O4
SMILES	[Na+].O1C(=CC([O-])=C(C(=O)C)C1=O)C
Title of publication	Phase Transformation between Anhydrate and Monohydrate of Sodium Dehydroacetate
Authors of publication	Zhang, Xia; Yin, Qiuxiang; Du, Wei; Gong, Junbo; Bao, Ying; Zhang, Meijing; Hou, Baohong; Hao, Hongxun
Journal of publication	Industrial & Engineering Chemistry Research
Year of publication	2015
Journal volume	54
Journal issue	13
Pages of publication	3438
a	14.344 ± 0.003 Å
b	10.452 ± 0.002 Å
c	12.188 ± 0.002 Å
α	90°
β	114.49 ± 0.03°
γ	90°
Cell volume	1662.9 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1854
Residual factor for significantly intense reflections	0.1019
Weighted residual factors for significantly intense reflections	0.274
Weighted residual factors for all reflections included in the refinement	0.3301
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
183088 (current)	2016-05-24	cif/1 Fixing a few Z values and formulae	1518933.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518933.cif
138080	2015-06-05	cif/ Updating files of 1518933, 1518934 Original log message: Adding full bibliography for 1518933--1518934.cif.	1518933.cif
134545	2015-04-01	cif/ Adding structures of 1518933 via cif-deposit CGI script.	1518933.cif