Crystallography Open Database

Information card for entry 2300675

Preview

Coordinates	2300675.cif
Original paper (by DOI)	HTML

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	The advanced treatment of hydrogen bonding in quantum crystallography
Authors of publication	Malaspina, Lorraine A.; Genoni, Alessandro; Jayatilaka, Dylan; Turner, Michael J.; Sugimoto, Kunihisa; Nishibori, Eiji; Grabowsky, Simon
Journal of publication	Journal of Applied Crystallography
Year of publication	2021
Journal volume	54
Journal issue	3
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	0.0326
Residual factor for significantly intense reflections	0.0326
Weighted residual factors for all reflections	0.0193
Weighted residual factors for significantly intense reflections	0.0193
Goodness-of-fit parameter for all reflections	1.5811
Goodness-of-fit parameter for significantly intense reflections	1.5811
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
264616 (current)	2021-04-28	cif/ hkl/ Adding structures of 2300675 via cif-deposit CGI script.	2300675.cif