Crystallography Open Database

Information card for entry 7228842

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Structure parameters

Formula	C32 H36 Br2 F4 N8 O6
Calculated formula	C32 H36 Br2 F4 N8 O6
SMILES	O=C(CCCCN1C(=O)N(C)c2ncn(c2C1=O)C)C.Brc1c(F)c(F)c(Br)c(F)c1F.C(CCCC(=O)C)N1C(=O)N(C)c2ncn(c2C1=O)C
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	5.0832 ± 0.0006 Å
b	11.3132 ± 0.0014 Å
c	16.794 ± 0.002 Å
α	107.353 ± 0.007°
β	96.484 ± 0.007°
γ	90.132 ± 0.007°
Cell volume	915.26 ± 0.19 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	0.1044
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1236
Weighted residual factors for all reflections included in the refinement	0.1467
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7228842.cif
199480	2017-08-03	cif/ Adding structures of 7228839, 7228840, 7228841, 7228842, 7228843, 7228844 via cif-deposit CGI script.	7228842.cif