Crystallography Open Database

Information card for entry 7226294

Preview

Coordinates	7226294.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 F4 I2 N4 O4
Calculated formula	C18 H12 F4 I2 N4 O4
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	9.4529 ± 0.0006 Å
b	10.6844 ± 0.0008 Å
c	12.1719 ± 0.0017 Å
α	96.727 ± 0.002°
β	112.766 ± 0.004°
γ	103.57 ± 0.006°
Cell volume	1071.87 ± 0.19 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 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	0.1048
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0795
Weighted residual factors for all reflections included in the refinement	0.141
Goodness-of-fit parameter for all reflections included in the refinement	0.818
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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