Crystallography Open Database

Information card for entry 7223185

Preview

Coordinates	7223185.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Triflusal-Isonicotinamide cocrystal
Formula	C16 H13 F3 N2 O5
Calculated formula	C16 H13 F3 N2 O5
Title of publication	Novel pharmaceutical cocrystals of triflusal: crystal engineering and physicochemical characterization
Authors of publication	Aitipamula, Srinivasulu; Mapp, Lucy K.; Wong, Annie B. H.; Chow, Pui Shan; Tan, Reginald B. H.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	48
Pages of publication	9323
a	17.345 ± 0.007 Å
b	5.1415 ± 0.0017 Å
c	19.447 ± 0.007 Å
α	90°
β	112.506 ± 0.005°
γ	90°
Cell volume	1602.2 ± 1 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.0686
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1566
Weighted residual factors for all reflections included in the refinement	0.1782
Goodness-of-fit parameter for all reflections included in the refinement	1.108
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7223185.html