Crystallography Open Database

Information card for entry 4107615

Preview

Coordinates	4107615.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Compound_1_4_Pressed_to_3GPa
Formula	C18 H14 I2 N4 O2
Calculated formula	C18 H14 I2 N4 O2
SMILES	c1cc(ccn1)CNC(=O)C(=O)NCc1ccncc1.C(#CC#CI)I
Title of publication	Pressure-Induced Polymerization of Diiodobutadiyne in Assembled Cocrystals
Authors of publication	Christopher Wilhelm; Stephen A. Boyd; Samrat Chawda; Frank W. Fowler; Nancy S. Goroff; Gary P. Halada; Clare P. Grey; Joseph W. Lauher; Liang Luo; C. David Martin; John B. Parise; Cathy Tarabrella; Jeffrey A. Webb
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	4415 - 4420
a	5.025 ± 0.003 Å
b	7.676 ± 0.004 Å
c	13.931 ± 0.008 Å
α	74.067 ± 0.009°
β	89.448 ± 0.011°
γ	75.687 ± 0.008°
Cell volume	499.7 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0811
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0977
Weighted residual factors for all reflections included in the refinement	0.1415
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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
178822 (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 4/10/76.	4107615.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107615.cif
55317	2012-05-04	cif/ Adding structures of 4107615 via cif-deposit CGI script.	4107615.cif