Crystallography Open Database

Information card for entry 7055076

Preview

Coordinates	7055076.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(E)-ethyl 2,3-diiodo-3-phenylacrylate
Formula	C11 H10 I2 O2
Calculated formula	C11 H10 I2 O2
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	12.8366 ± 0.0005 Å
b	7.0467 ± 0.0002 Å
c	14.279 ± 0.0006 Å
α	90°
β	96.053 ± 0.004°
γ	90°
Cell volume	1284.42 ± 0.08 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0416
Residual factor for significantly intense reflections	0.0232
Weighted residual factors for significantly intense reflections	0.0424
Weighted residual factors for all reflections included in the refinement	0.0449
Goodness-of-fit parameter for all reflections included in the refinement	0.917
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	7055076.cif
153572	2015-08-21	cif/ Adding structures of 7055070, 7055071, 7055072, 7055073, 7055074, 7055075, 7055076, 7055077, 7055078 via cif-deposit CGI script.	7055076.cif