Crystallography Open Database

Information card for entry 4514126

Preview

Coordinates	4514126.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Sodium hydrogen maleate
Formula	C4 H9 Na O7
Calculated formula	C4 H9 Na O7
SMILES	C(=O)(/C=C\C(=O)[O-])O.[Na+].O.O.O
Title of publication	Predicting the Position of the Hydrogen Atom in the Short Intramolecular Hydrogen Bond of the Hydrogen Maleate Anion from Geometric Correlations
Authors of publication	Malaspina, Lorraine A.; Edwards, Alison J.; Woińska, Magdalena; Jayatilaka, Dylan; Turner, Michael J.; Price, Jason R.; Herbst-Irmer, Regine; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon
Journal of publication	Crystal Growth & Design
Year of publication	2017
Journal volume	17
Journal issue	7
Pages of publication	3812
a	5.939 ± 0.0012 Å
b	6.2687 ± 0.0013 Å
c	11.247 ± 0.002 Å
α	103.95 ± 0.03°
β	91.49 ± 0.03°
γ	99.82 ± 0.03°
Cell volume	399.43 ± 0.15 Å³
Cell temperature	25 K
Ambient diffraction temperature	12 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	0.0552
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for all reflections	0.0536
Weighted residual factors for significantly intense reflections	0.0304
Weighted residual factors for all reflections included in the refinement	0.0287
Goodness-of-fit parameter for all reflections included in the refinement	0.9998
Diffraction radiation probe	neutron
Diffraction radiation wavelength	0.85 Å
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
199568 (current)	2017-08-05	cif/ Updating files of 4514126, 4514127, 4514128, 4514129, 4514130, 4514131, 4514132, 4514133 Original log message: Adding full bibliography for 4514126--4514133.cif.	4514126.cif
197078	2017-06-01	cif/ Adding structures of 4514126 via cif-deposit CGI script.	4514126.cif