Crystallography Open Database

Information card for entry 7229079

Preview

Coordinates	7229079.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	DFX-H2O
Formula	C21 H17 N3 O5
Calculated formula	C21 H17 N3 O5
SMILES	c1(c2c(cccc2)O)nc(c2c(cccc2)O)nn1c1ccc(cc1)C(=O)O.O
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	8.9201 ± 0.0002 Å
b	29.7303 ± 0.0008 Å
c	7.2074 ± 0.00019 Å
α	90°
β	97.79 ± 0.003°
γ	90°
Cell volume	1893.74 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0546
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.0991
Weighted residual factors for all reflections included in the refinement	0.1076
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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.	7229079.cif