Crystallography Open Database

Information card for entry 7229084

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Structure parameters

Common name	(2-(Adamantan-1-yliminomethyl)-6-methoxy-phenol)(1,2-diiodotetrafluorobenzene)
Chemical name	(2-(Adamantan-1-yliminomethyl)-6-methoxy-phenol)(1,2-diiodotetrafluorobenzene)
Formula	C24 H23 F4 I2 N O2
Calculated formula	C24 H23 F4 I2 N O2
SMILES	Fc1c(c(F)c(F)c(I)c1I)F.N(=C\c1c(c(OC)ccc1)O)/C12CC3CC(C2)CC(C1)C3
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	10.1333 ± 0.0005 Å
b	11.1817 ± 0.0006 Å
c	13.0022 ± 0.0005 Å
α	67.154 ± 0.004°
β	80.809 ± 0.004°
γ	64.995 ± 0.005°
Cell volume	1230.4 ± 0.12 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0572
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.056
Weighted residual factors for all reflections included in the refinement	0.0594
Goodness-of-fit parameter for all reflections included in the refinement	0.813
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.	7229084.cif
200360	2017-09-08	cif/ Adding structures of 7229084, 7229085, 7229086, 7229087, 7229088 via cif-deposit CGI script.	7229084.cif