Crystallography Open Database

Information card for entry 7247211

Preview

Coordinates	7247211.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H8 F3 I3 O2
Calculated formula	C18 H8 F3 I3 O2
SMILES	Ic1c(F)c(I)c(F)c(I)c1F.O=Cc1c2c(c(c1)C=O)ccccc2
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	18.2877 ± 0.0005 Å
b	30.6219 ± 0.0007 Å
c	28.2054 ± 0.001 Å
α	90°
β	98.227 ± 0.003°
γ	90°
Cell volume	15632.6 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.1232
Residual factor for significantly intense reflections	0.0665
Weighted residual factors for significantly intense reflections	0.139
Weighted residual factors for all reflections included in the refinement	0.1725
Goodness-of-fit parameter for all reflections included in the refinement	1.118
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
295543 (current)	2024-10-18	cif/7: Fixing Z values and formulae	7247211.cif
286727	2023-10-06	cif/ Updating files of 7247205, 7247206, 7247207, 7247208, 7247209, 7247210, 7247211 Original log message: Adding full bibliography for 7247205--7247211.cif.	7247211.cif
285776	2023-08-16	cif/ Adding structures of 7247205, 7247206, 7247207, 7247208, 7247209, 7247210, 7247211 via cif-deposit CGI script.	7247211.cif