Crystallography Open Database

Information card for entry 4508289

Preview

Coordinates	4508289.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	E,E-1,4-diiodobuta-1,3-diene
Formula	C4 H4 I2
Calculated formula	C4 H4 I2
Title of publication	Commensurate Urea Inclusion Crystals with the Guest (E,E)-1,4-Diiodo-1,3-Butadiene
Authors of publication	Lashua, Amanda F.; Smith, Tiffany M.; Hu, Hegui; Wei, Lihui; Allis, Damian G.; Sponsler, Michael B.; Hudson, Bruce S.
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	9
Pages of publication	3852
a	4.4077 ± 0.0005 Å
b	5.8495 ± 0.0006 Å
c	12.9648 ± 0.0013 Å
α	90.061 ± 0.002°
β	92.99 ± 0.002°
γ	97.233 ± 0.002°
Cell volume	331.15 ± 0.06 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0336
Residual factor for significantly intense reflections	0.0312
Weighted residual factors for significantly intense reflections	0.0838
Weighted residual factors for all reflections included in the refinement	0.0851
Goodness-of-fit parameter for all reflections included in the refinement	1.243
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
179618 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/82.	4508289.cif
88991	2013-10-09	cif/ Adding structures of 4508289 via cif-deposit CGI script.	4508289.cif