Crystallography Open Database

Information card for entry 7229088

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Structure parameters

Common name	bis(2-(Adamantan-1-yliminomethyl)-6-methoxy-phenol)(14-diiodotetrafluorobenzene)
Chemical name	bis(2-(Adamantan-1-yliminomethyl)-6-methoxy-phenol)(14-diiodotetrafluorobenzene)
Formula	C42 H46 F4 I2 N2 O4
Calculated formula	C42 H46 F4 I2 N2 O4
SMILES	c1(c(OC)cccc1/C=N/C12CC3CC(C1)CC(C2)C3)O.Fc1c(I)c(F)c(F)c(I)c1F.c1(c(cccc1/C=N/C12CC3CC(C1)CC(C2)C3)OC)O
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	9.226 ± 0.0004 Å
b	10.0931 ± 0.0004 Å
c	12.4702 ± 0.0004 Å
α	95.431 ± 0.003°
β	95.804 ± 0.003°
γ	116.039 ± 0.004°
Cell volume	1025.36 ± 0.08 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	0.0687
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1534
Weighted residual factors for all reflections included in the refinement	0.1586
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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.	7229088.cif
200360	2017-09-08	cif/ Adding structures of 7229084, 7229085, 7229086, 7229087, 7229088 via cif-deposit CGI script.	7229088.cif