Crystallography Open Database

Information card for entry 7226295

Preview

Coordinates	7226295.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H16 F4 I2 N4 O2
Calculated formula	C18 H16 F4 I2 N4 O2
SMILES	c1(ncc(cc1)N)OC.c1(c(I)c(c(c(c1F)I)F)F)F.c1(ccc(cn1)N)OC
Title of publication	Uncommon halogen bond motifs in cocrystals of aromatic amines and 1,4-diiodotetrafluorobenzene
Authors of publication	Nemec, Vinko; Cinčić, Dominik
Journal of publication	CrystEngComm
Year of publication	2016
Journal volume	18
Journal issue	39
Pages of publication	7425
a	6.0259 ± 0.0003 Å
b	8.6495 ± 0.0004 Å
c	20.3527 ± 0.0013 Å
α	90°
β	93.507 ± 0.005°
γ	90°
Cell volume	1058.82 ± 0.1 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0489
Residual factor for significantly intense reflections	0.0286
Weighted residual factors for significantly intense reflections	0.0666
Weighted residual factors for all reflections included in the refinement	0.0916
Goodness-of-fit parameter for all reflections included in the refinement	0.995
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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