Crystallography Open Database

Information card for entry 7247206

Preview

Coordinates	7247206.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H8 F4 I2 O2
Calculated formula	C18 H8 F4 I2 O2
SMILES	Ic1c(F)c(F)c(I)c(F)c1F.O=Cc1cc(c2cccccc12)C=O
Title of publication	Halogen bonded supramolecular assemblies constructed from azulene derivatives and perfluorinated di-/triiodobenzenes
Authors of publication	Dogaru, Andreea; Apostol, Adrian A.; Maxim, Catalin; Raduca, Mihai; Novikov, Alexander S.; Nicolescu, Alina; Deleanu, Calin; Nica, Simona; Andruh, Marius
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	37
Pages of publication	5243 - 5261
a	4.1607 ± 0.0002 Å
b	14.3681 ± 0.0005 Å
c	16.2365 ± 0.0005 Å
α	70.813 ± 0.003°
β	88.318 ± 0.003°
γ	83.695 ± 0.003°
Cell volume	911.15 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0317
Residual factor for significantly intense reflections	0.0261
Weighted residual factors for significantly intense reflections	0.0611
Weighted residual factors for all reflections included in the refinement	0.0637
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
286727 (current)	2023-10-06	cif/ Updating files of 7247205, 7247206, 7247207, 7247208, 7247209, 7247210, 7247211 Original log message: Adding full bibliography for 7247205--7247211.cif.	7247206.cif
285776	2023-08-16	cif/ Adding structures of 7247205, 7247206, 7247207, 7247208, 7247209, 7247210, 7247211 via cif-deposit CGI script.	7247206.cif