Crystallography Open Database

Information card for entry 1569811

Preview

Coordinates	1569811.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H17 Cl2 F6 N3 O3
Calculated formula	C22 H17 Cl2 F6 N3 O3
Title of publication	Crystal Structure Analysis, Stability, Phase Transformation and Selective Nucleation Mechanism of Fluralaner Polymorphs
Authors of publication	Li, Guangyan; Wang, Ting; Huang, Xin; Wang, Na; Zhou, Lina; Tian, Beiqian; Feng, Ziwei; Liu, Ailing; Li, Yaling; Hao, Hongxun
Journal of publication	Crystals
Year of publication	2023
Journal volume	13
Journal issue	8
Pages of publication	1241
a	9.0555 ± 0.0003 Å
b	39.923 ± 0.0009 Å
c	12.6015 ± 0.0004 Å
α	90°
β	90.376 ± 0.003°
γ	90°
Cell volume	4555.6 ± 0.2 Å³
Cell temperature	113.15 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	6
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	0.0634
Residual factor for significantly intense reflections	0.0563
Weighted residual factors for significantly intense reflections	0.1481
Weighted residual factors for all reflections included in the refinement	0.1551
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
286228 (current)	2023-09-06	cif/ Adding structures of 1569811 via cif-deposit CGI script.	1569811.cif