Crystallography Open Database

Information card for entry 7229086

Preview

Structure parameters

Common name	(2-Methoxy-6-(naphthalen-1-yliminomethyl)-phenol)(1,3-diiodotetrafluorobenzene)
Chemical name	(2-Methoxy-6-(naphthalen-1-yliminomethyl)-phenol)(1,3-diiodotetrafluorobenzene)
Formula	C24 H15 F4 I2 N O2
Calculated formula	C24 H15 F4 I2 N O2
SMILES	c1(c(c(ccc1)OC)O)/C=N/c1cccc2ccccc12.c1(c(c(c(c(c1F)F)F)I)F)I
Title of publication	The halogen bonding proclivity of the ortho-methoxy–hydroxy group in cocrystals of o-vanillin imines and diiodotetrafluoro-benzenes
Authors of publication	Zbačnik, Marija; Pajski, Matea; Stilinović, Vladimir; Vitković, Matea; Cinčić, Dominik
Journal of publication	CrystEngComm
Year of publication	2017
a	6.5387 ± 0.0003 Å
b	15.6854 ± 0.0006 Å
c	11.6872 ± 0.0004 Å
α	90°
β	99.614 ± 0.004°
γ	90°
Cell volume	1181.83 ± 0.08 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0627
Residual factor for significantly intense reflections	0.0372
Weighted residual factors for significantly intense reflections	0.08
Weighted residual factors for all reflections included in the refinement	0.086
Goodness-of-fit parameter for all reflections included in the refinement	0.876
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7229086.cif
200360	2017-09-08	cif/ Adding structures of 7229084, 7229085, 7229086, 7229087, 7229088 via cif-deposit CGI script.	7229086.cif