Crystallography Open Database

Information card for entry 7057357

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Coordinates	7057357.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H12 F4 I2 N2
Calculated formula	C12 H12 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	26.5686 ± 0.0017 Å
b	9.8339 ± 0.0006 Å
c	11.9828 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	3130.8 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P 21 c a
Hall space group symbol	P -2ac 2a
Residual factor for all reflections	0.0995
Residual factor for significantly intense reflections	0.0797
Weighted residual factors for significantly intense reflections	0.2049
Weighted residual factors for all reflections included in the refinement	0.2319
Goodness-of-fit parameter for all reflections included in the refinement	1.106
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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