Crystallography Open Database

Information card for entry 7249687

Preview

Coordinates	7249687.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H34 Cl2 F18 N6 O7
Calculated formula	C52 H34 Cl2 F18 N6 O7
Title of publication	Solubility, crystallization process optimization, and thermal properties of afoxolaner and the single-crystal structure of its hydrate
Authors of publication	Fang, Zong-Bin; Xiao, Yue-Feng; Sun, Chong; Chen, Xinyao; Zhou, Lingyu; Chen, Li; Lu, Qiaomei; Xiao, Wang-Dong; Wu, Shu-Ting
Journal of publication	CrystEngComm
Year of publication	2025
Journal volume	27
Journal issue	6
Pages of publication	795 - 800
a	8.5511 ± 0.0003 Å
b	37.3176 ± 0.0014 Å
c	16.5685 ± 0.0005 Å
α	90°
β	94.354 ± 0.003°
γ	90°
Cell volume	5271.9 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1876
Residual factor for significantly intense reflections	0.1374
Weighted residual factors for significantly intense reflections	0.3951
Weighted residual factors for all reflections included in the refinement	0.4182
Goodness-of-fit parameter for all reflections included in the refinement	1.556
Diffraction radiation wavelength	1.3405 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
298201 (current)	2025-03-04	cif/ Updating files of 7249687 Original log message: Adding full bibliography for 7249687.cif.	7249687.cif
296834	2024-12-11	cif/ Adding structures of 7249687 via cif-deposit CGI script.	7249687.cif