Crystallography Open Database

Information card for entry 7240722

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Structure parameters

Common name	8-hydroxyquinolinium hydrogen maleate
Formula	C13 H11 N O5
Calculated formula	C13 H11 N O5
SMILES	C(=O)(/C=C\C(=O)[O-])O.c1(cccc2c1[nH+]ccc2)O
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	5.3386 ± 0.0001 Å
b	9.9878 ± 0.0002 Å
c	22.3493 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1191.68 ± 0.04 Å³
Cell temperature	15 ± 2 K
Ambient diffraction temperature	15 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for all reflections	0.0207
Weighted residual factors for significantly intense reflections	0.0207
Goodness-of-fit parameter for all reflections	1.6975
Goodness-of-fit parameter for significantly intense reflections	1.6975
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.35307 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240722.cif
253165	2020-06-16	cif/ Adding structures of 7240722, 7240723, 7240724, 7240725, 7240726, 7240727, 7240728 via cif-deposit CGI script.	7240722.cif