Crystallography Open Database

Information card for entry 7240998

Preview

Coordinates	7240998.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H28 F8 I4 N2 O2
Calculated formula	C50 H28 F8 I4 N2 O2
SMILES	Ic1c(F)c(F)c(I)c(F)c1F.Ic1c(F)c(F)c(I)c(F)c1F.O=n1ccc(c2ccccc2)cc1.O=n1ccc(c2ccccc2)cc1.c12c3c4c(c1cccc2ccc3)cccc4
Title of publication	Locked guest PAHs by soft‒cavity‒type host assembled via halogen bond to form luminescent cocrystals
Authors of publication	Wu, Wen Xin; Wang, Hui; Jin, Wei Jun
Journal of publication	CrystEngComm
Year of publication	2020
a	11.5999 ± 0.0007 Å
b	12.8903 ± 0.0008 Å
c	17.2206 ± 0.001 Å
α	69.005 ± 0.005°
β	75.36 ± 0.005°
γ	84.308 ± 0.005°
Cell volume	2325.8 ± 0.3 Å³
Cell temperature	271 ± 2 K
Ambient diffraction temperature	271 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0664
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.0903
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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

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