Crystallography Open Database

Information card for entry 7232576

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Coordinates	7232576.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H5 F4 I2 N O
Calculated formula	C12 H5 F4 I2 N O
Title of publication	Halogen bonding of the aldehyde oxygen atom in cocrystals of aromatic aldehydes and 1,4-diiodotetrafluorobenzene
Authors of publication	Nemec, Vinko; Fotović, Luka; Vitasović, Toni; Cinčić, Dominik
Journal of publication	CrystEngComm
Year of publication	2019
Journal volume	21
Journal issue	21
Pages of publication	3251
a	4.2934 ± 0.0003 Å
b	6.2651 ± 0.0004 Å
c	13.2828 ± 0.0008 Å
α	101.118 ± 0.005°
β	96.9 ± 0.005°
γ	98.117 ± 0.005°
Cell volume	343.05 ± 0.04 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0369
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for significantly intense reflections	0.1034
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for all reflections included in the refinement	1.137
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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