Crystallography Open Database

Information card for entry 7229081

Preview

Coordinates	7229081.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	DFX-2INA
Formula	C33 H27 N7 O6
Calculated formula	C33 H27 N7 O6
SMILES	Oc1c(c2nc(nn2c2ccc(cc2)C(=O)O)c2c(O)cccc2)cccc1.O=C(N)c1ccncc1.O=C(N)c1ccncc1
Title of publication	Investigation of the solid forms of deferasirox: solvate, co-crystal, and amorphous form
Authors of publication	Du, Qiaohong; Xiong, Xinnuo; Suo, Zili; Tang, Peixiao; He, Jiawei; Zeng, Xia; Hou, Quan; Li, Hui
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	68
Pages of publication	43151
a	21.5782 ± 0.0006 Å
b	8.4837 ± 0.0002 Å
c	37.8874 ± 0.0012 Å
α	90°
β	101.377 ± 0.003°
γ	90°
Cell volume	6799.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0586
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.1212
Weighted residual factors for all reflections included in the refinement	0.1281
Goodness-of-fit parameter for all reflections included in the refinement	1.03
Diffraction radiation probe	x-ray
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
200275 (current)	2017-09-07	cif/ Adding structures of 7229079, 7229080, 7229081, 7229082 via cif-deposit CGI script.	7229081.cif