Crystallography Open Database

Information card for entry 1518934

Preview

Coordinates	1518934.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H9 Na O5
Calculated formula	C8 H9 Na O5
SMILES	[Na+].O1C(=CC([O-])=C(C1=O)C(=O)C)C.O
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	8.7495 ± 0.0017 Å
b	9.901 ± 0.002 Å
c	11.93 ± 0.002 Å
α	78.31 ± 0.03°
β	73.72 ± 0.03°
γ	77.59 ± 0.03°
Cell volume	957.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0955
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.189
Weighted residual factors for all reflections included in the refinement	0.2111
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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	1518934.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.	1518934.cif
138080	2015-06-05	cif/ Updating files of 1518933, 1518934 Original log message: Adding full bibliography for 1518933--1518934.cif.	1518934.cif
134546	2015-04-01	cif/ Adding structures of 1518934 via cif-deposit CGI script.	1518934.cif