Crystallography Open Database

Information card for entry 7055078

Preview

Coordinates	7055078.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(E)-methyl 2,3-diiodo-3-phenylacrylate
Formula	C10 H8 I2 O2
Calculated formula	C10 H8 I2 O2
SMILES	IC(=C(\I)C(=O)OC)\c1ccccc1
Title of publication	Halogen bonding in the crystal structures of 1,2-diiodo alkenes
Authors of publication	Hettstedt, Christina; Mayer, Peter; Karaghiosoff, Konstantin
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	11
Pages of publication	8522
a	20.5998 ± 0.0015 Å
b	7.1799 ± 0.0002 Å
c	18.253 ± 0.002 Å
α	90°
β	120.835 ± 0.011°
γ	90°
Cell volume	2318.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0367
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0531
Weighted residual factors for all reflections included in the refinement	0.0547
Goodness-of-fit parameter for all reflections included in the refinement	0.94
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
171310 (current)	2015-12-09	cif/ Updating files of 7055070, 7055071, 7055072, 7055073, 7055074, 7055075, 7055076, 7055077, 7055078 Original log message: Adding full bibliography for 7055070--7055078.cif.	7055078.cif
153572	2015-08-21	cif/ Adding structures of 7055070, 7055071, 7055072, 7055073, 7055074, 7055075, 7055076, 7055077, 7055078 via cif-deposit CGI script.	7055078.cif