Crystallography Open Database

Information card for entry 4127950

Preview

Coordinates	4127950.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H9 Cl4 F
Calculated formula	C14 H9 Cl4 F
SMILES	ClC(Cl)([C@@H](c1ccc(Cl)cc1)c1ccc(F)cc1)Cl
Title of publication	Manipulating Solid Forms of Contact Insecticides for Infectious Disease Prevention.
Authors of publication	Zhu, Xiaolong; Hu, Chunhua T.; Yang, Jingxiang; Joyce, Leo A.; Qiu, Mengdi; Ward, Michael D.; Kahr, Bart
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	42
Pages of publication	16858 - 16864
a	9.923 ± 0.0006 Å
b	7.808 ± 0.0005 Å
c	18.1832 ± 0.0011 Å
α	90°
β	94.507 ± 0.001°
γ	90°
Cell volume	1404.46 ± 0.15 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0272
Residual factor for significantly intense reflections	0.0253
Weighted residual factors for significantly intense reflections	0.0573
Weighted residual factors for all reflections included in the refinement	0.0583
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
221106 (current)	2019-11-02	cif/ Adding structures of 4127948, 4127949, 4127950, 4127951, 4127952, 4127953, 4127954 via cif-deposit CGI script.	4127950.cif