Crystallography Open Database

Information card for entry 2021817

2021816 << 2021817 >> 2021818

Preview

Structure parameters

Chemical name	<i>DL</i>-Phenylglycinium trifluoromethanesulfonate
Formula	C9 H10 F3 N O5 S
Calculated formula	C9 H10 F3 N O5 S
Title of publication	The dehydration process in the <small>DL</small>-phenylglycinium trifluoromethanesulfonate monohydrate crystal revealed by XRD, vibrational and DSC studies
Authors of publication	Wołoszyn, Łukasz; Ilczyszyn, Maria M.; Kinzhybalo, Vasyl
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	12
a	10.485 ± 0.004 Å
b	10.635 ± 0.004 Å
c	13.734 ± 0.005 Å
α	104.79 ± 0.03°
β	98.04 ± 0.03°
γ	118.07 ± 0.03°
Cell volume	1244.4 ± 1 Å³
Cell temperature	373 ± 2 K
Ambient diffraction temperature	373.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.204
Residual factor for significantly intense reflections	0.092
Weighted residual factors for significantly intense reflections	0.2124
Weighted residual factors for all reflections included in the refinement	0.2743
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2021817.html