Crystallography Open Database

Information card for entry 4508290

Preview

Coordinates	4508290.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	DIBD UIC 90K
Formula	C5 H14 I N6 O3
Calculated formula	C5 H14 I N6 O3
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	8.1332 ± 0.0015 Å
b	10.967 ± 0.002 Å
c	13.866 ± 0.003 Å
α	90°
β	90.556 ± 0.004°
γ	90°
Cell volume	1236.7 ± 0.4 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	5
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	0.0535
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1485
Weighted residual factors for all reflections included in the refinement	0.1488
Goodness-of-fit parameter for all reflections included in the refinement	1.177
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.	4508290.cif
88992	2013-10-09	cif/ Adding structures of 4508290 via cif-deposit CGI script.	4508290.cif