Crystallography Open Database

Information card for entry 7226293

Preview

Coordinates	7226293.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H22 F4 I2 N2 O2
Calculated formula	C32 H22 F4 I2 N2 O2
SMILES	c1(ccc(cc1)N)C(=O)c1ccccc1.Fc1c(I)c(F)c(F)c(I)c1F.c1(ccc(cc1)N)C(=O)c1ccccc1
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	8.43 ± 0.0007 Å
b	5.6597 ± 0.0004 Å
c	31.14 ± 0.002 Å
α	90°
β	94.781 ± 0.007°
γ	90°
Cell volume	1480.56 ± 0.19 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	0.0693
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for significantly intense reflections	0.0905
Weighted residual factors for all reflections included in the refinement	0.0956
Goodness-of-fit parameter for all reflections included in the refinement	0.898
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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