Crystallography Open Database

Information card for entry 7055074

Preview

Coordinates	7055074.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	dimethyl 2,3-diiodofumarate
Formula	C6 H6 I2 O4
Calculated formula	C6 H6 I2 O4
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	8.6795 ± 0.0004 Å
b	7.5937 ± 0.0002 Å
c	8.552 ± 0.0004 Å
α	90°
β	108.798 ± 0.005°
γ	90°
Cell volume	533.59 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0211
Residual factor for significantly intense reflections	0.0174
Weighted residual factors for significantly intense reflections	0.042
Weighted residual factors for all reflections included in the refinement	0.0427
Goodness-of-fit parameter for all reflections included in the refinement	0.969
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.	7055074.cif
153572	2015-08-21	cif/ Adding structures of 7055070, 7055071, 7055072, 7055073, 7055074, 7055075, 7055076, 7055077, 7055078 via cif-deposit CGI script.	7055074.cif