Crystallography Open Database

Information card for entry 7228393

Preview

Coordinates	7228393.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H13 Cl1.98 N O3
Calculated formula	C10 H13 Cl1.9797 N O3
Title of publication	Order-disorder phase transition induced by proton transfer in a co-crystal of 2,4-dichlorobenzoic Acid and Trimethylamine N- oxide
Authors of publication	D'Vries, Richard Fernando; Moreno-Fuquen, Rodolfo; Camps, Ihosvany; Ayala, Alejandro P.; Kennedy, Alan; Reinheimer, Eric W.; Ellena, Javier A.
Journal of publication	CrystEngComm
Year of publication	2017
a	12.12852 ± 0.0001 Å
b	7.92362 ± 0.00007 Å
c	25.81707 ± 0.00018 Å
α	90°
β	90°
γ	90°
Cell volume	2481.07 ± 0.03 Å³
Cell temperature	99.98 ± 0.18 K
Ambient diffraction temperature	99.98 ± 0.18 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0272
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for significantly intense reflections	0.0695
Weighted residual factors for all reflections included in the refinement	0.0697
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
197546 (current)	2017-06-06	cif/ Adding structures of 7228390, 7228391, 7228392, 7228393, 7228394 via cif-deposit CGI script.	7228393.cif