Crystallography Open Database

Information card for entry 7240727

Preview

Coordinates	7240727.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	L-phenylalaninium hydrogen maleate
Formula	C13 H15 N O6
Calculated formula	C13 H15 N O6
SMILES	OC(=O)/C=C\C(=O)[O-].OC(=O)[C@@H]([NH3+])Cc1ccccc1
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	10.905 ± 0.002 Å
b	5.2338 ± 0.001 Å
c	11.439 ± 0.002 Å
α	90°
β	101.36 ± 0.03°
γ	90°
Cell volume	640.1 ± 0.2 Å³
Cell temperature	25 K
Ambient diffraction temperature	25 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	0.0204
Residual factor for significantly intense reflections	0.0204
Weighted residual factors for all reflections	0.0213
Weighted residual factors for significantly intense reflections	0.0213
Goodness-of-fit parameter for all reflections	0.8688
Goodness-of-fit parameter for significantly intense reflections	0.8688
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.354 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.	7240727.cif