Crystallography Open Database

Information card for entry 7240725

Preview

Coordinates	7240725.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sodium hydrogen maleate trihydrate
Formula	C4 H9 Na O7
Calculated formula	C4 H9 Na O7
SMILES	[Na]([O]=C(/C=C\C(=O)[O-])O)([OH2])([OH2])[OH2]
Title of publication	Hydrogen atoms in bridging positions from quantum crystallographic refinements: Influence of hydrogen atom displacement parameters on geometry and electron density
Authors of publication	Malaspina, Lorraine Andrade; Hoser, Anna A.; Edwards, Alison; Woinska, Magdalena; Turner, Michael J.; Price, Jason R.; Sugimoto, Kunihisa; Nishibori, Eiji; Burgi, Hans-Beat; Jayatilaka, Dylan; Grabowsky, Simon
Journal of publication	CrystEngComm
Year of publication	2020
a	5.9224 ± 0.0004 Å
b	6.2512 ± 0.0003 Å
c	11.2141 ± 0.0007 Å
α	103.935 ± 0.007°
β	91.49 ± 0.006°
γ	99.823 ± 0.007°
Cell volume	396.07 ± 0.04 Å³
Cell temperature	15 ± 2 K
Ambient diffraction temperature	15 ± 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	0.0185
Residual factor for significantly intense reflections	0.0185
Weighted residual factors for all reflections	0.0194
Weighted residual factors for significantly intense reflections	0.0194
Goodness-of-fit parameter for all reflections	3.8153
Goodness-of-fit parameter for significantly intense reflections	3.8153
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.3531 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
253165 (current)	2020-06-16	cif/ Adding structures of 7240722, 7240723, 7240724, 7240725, 7240726, 7240727, 7240728 via cif-deposit CGI script.	7240725.cif