Crystallography Open Database

Information card for entry 7241002

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Structure parameters

Formula	C52 H30 F8 I4 N2 O2
Calculated formula	C52 H30 F8 I4 N2 O2
SMILES	Ic1c(F)c(F)c(I)c(F)c1F.Ic1c(F)c(F)c(I)c(F)c1F.c12c3c(c4c(c1cccc2)cccc4)cccc3.c1(c2ccccc2)ccn(=O)cc1.c1(c2ccn(cc2)=O)ccccc1
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	17.8703 ± 0.0005 Å
b	34.1971 ± 0.0007 Å
c	17.377 ± 0.0004 Å
α	90°
β	114.181 ± 0.003°
γ	90°
Cell volume	9687.5 ± 0.5 Å³
Cell temperature	292.49 ± 0.1 K
Ambient diffraction temperature	292.49 ± 0.1 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0964
Residual factor for significantly intense reflections	0.0637
Weighted residual factors for significantly intense reflections	0.1593
Weighted residual factors for all reflections included in the refinement	0.1927
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7241002.cif
295862	2024-11-09	cif/7: Fixing Z values and formulae	7241002.cif
254824	2020-08-05	cif/ Adding structures of 7240997, 7240998, 7240999, 7241000, 7241001, 7241002 via cif-deposit CGI script.	7241002.cif