Crystallography Open Database

Information card for entry 7226444

Preview

Coordinates	7226444.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H38 F6 N O4 P S2
Calculated formula	C31 H38 F6 N O4 P S2
SMILES	S(=O)([O-])(=NS(=O)(=O)C(F)(F)F)C(F)(F)F.[P+](Cc1c2c3c4c(cc2)cccc4ccc3cc1)(CCCC)(CCCC)CCCC
Title of publication	Preparation of organic mechanochromic fluorophores with simple structures and promising mechanochromic luminescence properties
Authors of publication	Li, Gaocan; Xu, Yangyang; Zhuang, Weihua; Wang, Yunbing
Journal of publication	RSC Adv.
Year of publication	2016
a	10.7725 ± 0.0003 Å
b	16.6577 ± 0.0005 Å
c	18.3152 ± 0.0007 Å
α	98.142 ± 0.003°
β	94.137 ± 0.003°
γ	92.423 ± 0.002°
Cell volume	3240.38 ± 0.18 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0755
Residual factor for significantly intense reflections	0.0715
Weighted residual factors for significantly intense reflections	0.1852
Weighted residual factors for all reflections included in the refinement	0.1911
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
192220 (current)	2017-02-17	cif/7 Fixing Z values and formulae	7226444.cif
186123	2016-09-01	cif/ Adding structures of 7226443, 7226444 via cif-deposit CGI script.	7226444.cif