Crystallography Open Database

Information card for entry 2023068

2023067 << 2023068 >> 2023069

Preview

Coordinates	2023068.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Poly[aqua[μ-3-(3,4-dihydroxyphenyl)propenoato]sodium]
Formula	C9 H9 Na O5
Calculated formula	C9 H9 Na O5
Title of publication	Lithium and sodium 3-(3,4-di-hydroxy-phen-yl)propenoate hydrate.
Authors of publication	Bieler, Irén; Wagner, Christoph; Merzweiler, Kurt
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2024
Journal volume	80
Journal issue	Pt 4
Pages of publication	401 - 407
a	6.3289 ± 0.0013 Å
b	6.8126 ± 0.0014 Å
c	11.253 ± 0.002 Å
α	75.05 ± 0.02°
β	86.39 ± 0.02°
γ	78.09 ± 0.02°
Cell volume	458.65 ± 0.17 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	0.054
Residual factor for significantly intense reflections	0.0347
Weighted residual factors for significantly intense reflections	0.087
Weighted residual factors for all reflections included in the refinement	0.0951
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
291720 (current)	2024-05-06	cif/ Updating files of 2023067, 2023068 Original log message: Adding full bibliography for 2023067--2023068.cif.	2023068.cif
290673	2024-03-27	cif/ Adding structures of 2023067, 2023068 via cif-deposit CGI script.	2023068.cif