Crystallography Open Database

Information card for entry 7057355

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Coordinates	7057355.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H6 F4 I2 N2
Calculated formula	C14 H6 F4 I2 N2
Title of publication	Comparison of isomericmeta- andpara-diiodotetrafluorobenzene as halogen bond donors in crystal engineering
Authors of publication	Bedeković, Nikola; Stilinović, Vladimir; Friščić, Tomislav; Cinčić, Dominik
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	13
Pages of publication	10584
a	12.0566 ± 0.0006 Å
b	6.1409 ± 0.0003 Å
c	21.3074 ± 0.001 Å
α	90°
β	100.917 ± 0.004°
γ	90°
Cell volume	1549.02 ± 0.13 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
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	0.0479
Residual factor for significantly intense reflections	0.0298
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.0796
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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