Crystallography Open Database

Information card for entry 7246522

Preview

Coordinates	7246522.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 F6 N O2
Calculated formula	C16 H11 F6 N O2
SMILES	FC(F)(F)c1cc(cc(/N=C/c2c(O)cc(OC)cc2)c1)C(F)(F)F
Title of publication	Mechanistic study on the structure–property relationship of flexible organic crystals
Authors of publication	Zhao, Hongtu; Zhang, Xiunan; Chen, Kui; Wu, Wenbo; Li, Shuyu; Wang, Ting; Huang, Xin; Wang, Na; Zhou, Lina; Hao, Hongxun
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	17
Pages of publication	2600 - 2606
a	4.881 ± 0.0002 Å
b	36.8398 ± 0.0013 Å
c	8.6324 ± 0.0003 Å
α	90°
β	104.518 ± 0.004°
γ	90°
Cell volume	1502.67 ± 0.1 Å³
Cell temperature	113.15 K
Ambient diffraction temperature	113.15 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0768
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1584
Weighted residual factors for all reflections included in the refinement	0.1772
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
283201 (current)	2023-05-05	cif/ Updating files of 7246522, 7246523, 7246524, 7246525 Original log message: Adding full bibliography for 7246522--7246525.cif.	7246522.cif
282096	2023-03-29	cif/ Adding structures of 7246522, 7246523, 7246524, 7246525 via cif-deposit CGI script.	7246522.cif