Crystallography Open Database

Information card for entry 4514127

Preview

Coordinates	4514127.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	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	5.3526 ± 0.0011 Å
b	10.014 ± 0.002 Å
c	22.411 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1201.3 ± 0.4 Å³
Cell temperature	25 K
Ambient diffraction temperature	12 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	0.0449
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for all reflections	0.053
Weighted residual factors for significantly intense reflections	0.0527
Weighted residual factors for all reflections included in the refinement	0.052
Goodness-of-fit parameter for all reflections included in the refinement	0.9999
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.	4514127.cif
197079	2017-06-01	cif/ Adding structures of 4514127 via cif-deposit CGI script.	4514127.cif