Crystallography Open Database

Information card for entry 7057364

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Coordinates	7057364.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H12 F2 I N3
Calculated formula	C21 H12 F2 I N3
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	7.0063 ± 0.0004 Å
b	27.1389 ± 0.0017 Å
c	9.3619 ± 0.0006 Å
α	90°
β	98.44 ± 0.005°
γ	90°
Cell volume	1760.82 ± 0.19 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0279
Weighted residual factors for significantly intense reflections	0.0591
Weighted residual factors for all reflections included in the refinement	0.0623
Goodness-of-fit parameter for all reflections included in the refinement	0.885
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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