Crystallography Open Database

Information card for entry 7211273

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Coordinates	7211273.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H36 I5 N
Calculated formula	C18 H36 I5 N
Title of publication	The C-I···X¯ halogen bonding of tetraiodoethylene with halide anions in solution and cocrystals investigated by experiment and calculation.
Authors of publication	Wang, Hui; Zhao, Xiao Ran; Jin, Wei Jun
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2013
Journal volume	15
Journal issue	12
Pages of publication	4320 - 4328
a	9.003 ± 0.003 Å
b	9.062 ± 0.003 Å
c	19.036 ± 0.007 Å
α	81.642 ± 0.006°
β	80.716 ± 0.006°
γ	64.652 ± 0.006°
Cell volume	1380.1 ± 0.8 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0911
Residual factor for significantly intense reflections	0.0778
Weighted residual factors for significantly intense reflections	0.2239
Weighted residual factors for all reflections included in the refinement	0.2441
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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