Crystallography Open Database

Information card for entry 7240726

Preview

Coordinates	7240726.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	4-aminopyridinium hydrogen maleate
Formula	C9 H10 N2 O4
Calculated formula	C9 H10 N2 O4
SMILES	O=C(O)/C=C\C(=O)[O-].[nH+]1ccc(N)cc1
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	7.8528 ± 0.0001 Å
b	5.5451 ± 0.0001 Å
c	10.9223 ± 0.0002 Å
α	90°
β	96.394 ± 0.007°
γ	90°
Cell volume	472.648 ± 0.015 Å³
Cell temperature	16.5 ± 1 K
Ambient diffraction temperature	16.5 ± 1 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0195
Residual factor for significantly intense reflections	0.0195
Weighted residual factors for all reflections	0.0171
Weighted residual factors for significantly intense reflections	0.0171
Goodness-of-fit parameter for all reflections	2.5401
Goodness-of-fit parameter for significantly intense reflections	2.5401
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.3532 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.	7240726.cif