Crystallography Open Database

Information card for entry 8106727

Preview

Coordinates	8106727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H7 F3 I3 N O
Calculated formula	C9 H7 F3 I3 N O
SMILES	Ic1c(F)c(I)c(F)c(I)c1F.O=CN(C)C
Title of publication	Halogen bonds and π–π interactions in the crystal structure of 1,3,5-trifluoro-2,4,6-triiodobenzene–N,N-dimethylformamide (1/1), C9H7F3I3NO
Authors of publication	Dang, Limin; Yang, Jiangnan; Liu, Hui; Wang, Weizhou
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	6
Pages of publication	937 - 938
a	7.5581 ± 0.0004 Å
b	20.9303 ± 0.0011 Å
c	9.3548 ± 0.0005 Å
α	90°
β	92.208 ± 0.005°
γ	90°
Cell volume	1478.77 ± 0.14 Å³
Cell temperature	290 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0422
Residual factor for significantly intense reflections	0.0336
Weighted residual factors for significantly intense reflections	0.0581
Weighted residual factors for all reflections included in the refinement	0.061
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
280828 (current)	2023-02-08	cif/ Adding structures of 8106727 via cif-deposit CGI script.	8106727.cif