Crystallography Open Database

Information card for entry 7246524

Preview

Coordinates	7246524.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 F6 N2 O
Calculated formula	C17 H14 F6 N2 O
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	4.9857 ± 0.0008 Å
b	10.6861 ± 0.0012 Å
c	16.2064 ± 0.0017 Å
α	78.81 ± 0.009°
β	83.66 ± 0.011°
γ	88.872 ± 0.011°
Cell volume	841.84 ± 0.19 Å³
Cell temperature	294.15 K
Ambient diffraction temperature	294.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1663
Residual factor for significantly intense reflections	0.0764
Weighted residual factors for significantly intense reflections	0.1901
Weighted residual factors for all reflections included in the refinement	0.2494
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7246524.cif
282096	2023-03-29	cif/ Adding structures of 7246522, 7246523, 7246524, 7246525 via cif-deposit CGI script.	7246524.cif