Crystallography Open Database

Information card for entry 7057351

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Coordinates	7057351.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	15.1562 ± 0.0008 Å
b	7.1136 ± 0.0003 Å
c	14.3096 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1542.79 ± 0.12 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n 21 a
Hall space group symbol	P -2ac -2n
Residual factor for all reflections	0.0681
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.1281
Goodness-of-fit parameter for all reflections included in the refinement	0.973
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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