Crystallography Open Database

Information card for entry 7228841

Preview

Coordinates	7228841.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H10 Br2 F4 N6 O2
Calculated formula	C16 H10 Br2 F4 N6 O2
SMILES	C(=O)(N)c1cnccn1.c1(Br)c(c(c(c(c1F)F)Br)F)F.C(=O)(c1cnccn1)N
Title of publication	Halogen bonded cocrystals of active pharmaceutical ingredients: pyrazinamide, lidocaine and pentoxifylline in combination with haloperfluorinated compounds
Authors of publication	Choquesillo-Lazarte, Duane; Nemec, Vinko; Cinčić, Dominik
Journal of publication	CrystEngComm
Year of publication	2017
a	5.2164 ± 0.0008 Å
b	5.7379 ± 0.001 Å
c	16.463 ± 0.003 Å
α	98.285 ± 0.005°
β	90.049 ± 0.005°
γ	102.844 ± 0.005°
Cell volume	475.14 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0778
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0893
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
199480 (current)	2017-08-03	cif/ Adding structures of 7228839, 7228840, 7228841, 7228842, 7228843, 7228844 via cif-deposit CGI script.	7228841.cif