Crystallography Open Database

Information card for entry 7227285

Preview

Coordinates	7227285.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C8 H8 I2
Calculated formula	C8 H8 I2
SMILES	c1(cc(c(cc1C)I)C)I
Title of publication	Halogen⋯halogen interactions in diiodo-xylenes
Authors of publication	Albright, Emily; Cann, Jonathan; Decken, Andreas; Eisler, Sara
Journal of publication	CrystEngComm
Year of publication	2017
Journal volume	19
Journal issue	7
Pages of publication	1024
a	9.572 ± 0.005 Å
b	8.414 ± 0.005 Å
c	11.973 ± 0.006 Å
α	90°
β	105.341 ± 0.008°
γ	90°
Cell volume	929.9 ± 0.9 Å³
Cell temperature	198 ± 2 K
Ambient diffraction temperature	198 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.036
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0954
Weighted residual factors for all reflections included in the refinement	0.0992
Goodness-of-fit parameter for all reflections included in the refinement	1.241
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

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