Crystallography Open Database

Information card for entry 7231273

Preview

Coordinates	7231273.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1,3,5-trifluoro-2,4,6-triiodobenzene; 2-[(1E)-[(pyridin-3-yl)imino]methyl]phenol 1:1 cocrystal
Chemical name	1,3,5-trifluoro-2,4,6-triiodobenzene; 2-[(1E)-[(pyridin-3-yl)imino]methyl]phenol
Formula	C18 H10 F3 I3 N2 O
Calculated formula	C18 H10 F3 I3 N2 O
Title of publication	Halogen-bonded cocrystals of N-salicylidene Schiff bases and iodoperfluorinated benzenes: hydroxyl oxygen as a halogen bond acceptor
Authors of publication	Carletta, Andrea; Zbačnik, Marija; Vitković, Matea; Tumanov, Nikolay; Stilinović, Vladimir; Wouters, Johan; Cinčić, Dominik
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	36
Pages of publication	5332
a	24.1738 ± 0.0004 Å
b	9.45562 ± 0.00019 Å
c	17.836 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	4076.92 ± 0.13 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	6
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0351
Residual factor for significantly intense reflections	0.0247
Weighted residual factors for significantly intense reflections	0.0501
Weighted residual factors for all reflections included in the refinement	0.0539
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
229119 (current)	2019-11-17	cif/ Updating files of 7231273, 7231274, 7231275, 7231276, 7231277 Original log message: Adding full bibliography for 7231273--7231277.cif.	7231273.cif
209372	2018-08-03	cif/ Adding structures of 7231273, 7231274, 7231275, 7231276, 7231277 via cif-deposit CGI script.	7231273.cif