Crystallography Open Database

Information card for entry 7122656

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Coordinates	7122656.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1,1,1-Trifluoro-2-iodoethane benzene
Formula	C8 H8 F3 I
Calculated formula	C8 H8 F3 I
Title of publication	The Nature of Interactions of Benzene with CF3I and CF3CH2I
Authors of publication	Bujak, Maciej; Stammler, Georg; Blomeyer, Sebastian; Mitzel, Norbert Werner
Journal of publication	Chemical Communications
Year of publication	2018
a	11.7746 ± 0.0007 Å
b	7.8765 ± 0.0007 Å
c	11.2397 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	1042.4 ± 0.14 Å³
Cell temperature	160 ± 0.1 K
Ambient diffraction temperature	160 ± 0.1 K
Number of distinct elements	4
Space group number	63
Hermann-Mauguin space group symbol	C m c m
Hall space group symbol	-C 2c 2
Residual factor for all reflections	0.0298
Residual factor for significantly intense reflections	0.0244
Weighted residual factors for significantly intense reflections	0.0578
Weighted residual factors for all reflections included in the refinement	0.0614
Goodness-of-fit parameter for all reflections included in the refinement	1.114
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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