Crystallography Open Database

Information card for entry 4107897

Preview

Coordinates	4107897.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H18 I4 N4 O2
Calculated formula	C20 H18 I4 N4 O2
SMILES	C(=O)(C(=O)NCCCCC#N)NCCCCC#N.IC#CC#CI.C(#CI)C#CI
Title of publication	Poly(diiododiacetylene): Preparation, Isolation, and Full Characterization of a Very Simple Poly(diacetylene)
Authors of publication	Liang Luo; Christopher Wilhelm; Aiwu Sun; Clare P. Grey; Joseph W. Lauher; Nancy S. Goroff
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	7702 - 7709
a	4.98 ± 0.004 Å
b	8.509 ± 0.006 Å
c	16.242 ± 0.012 Å
α	92.121 ± 0.011°
β	96.382 ± 0.014°
γ	97.568 ± 0.012°
Cell volume	677.1 ± 0.9 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.3385
Residual factor for significantly intense reflections	0.0636
Weighted residual factors for significantly intense reflections	0.1272
Weighted residual factors for all reflections included in the refinement	0.1743
Goodness-of-fit parameter for all reflections included in the refinement	0.645
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
178824 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/78.	4107897.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107897.cif
56222	2012-05-09	cif/ Adding structures of 4107897 via cif-deposit CGI script.	4107897.cif