Crystallography Open Database

Information card for entry 1552746

Preview

Coordinates	1552746.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H26 I4 N4 O2
Calculated formula	C28 H26 I4 N4 O2
SMILES	[C]C(\I)=C(C#CI)\C#CC(\I)=C(C#CI)\[C].C(CCCC#N)CCNC(=O)C(=O)NCCCCCCC#N
Title of publication	Polymerization Studies of Diiodohexatriyne and Diiodooctatetrayne Cocrystals
Authors of publication	Freitag, Matthew; DeCicco, Racquel C.; Black, Allison; Ang, Xiuzhu; Young, Christopher N.; Resch, Daniel; Halada, Gary P.; Phillips, Brian L.; Goroff, Nancy S.
Journal of publication	Macromolecules
Year of publication	2019
Journal volume	52
Journal issue	22
Pages of publication	8563
a	4.891 ± 0.0002 Å
b	8.2349 ± 0.0006 Å
c	20.7211 ± 0.0015 Å
α	90.726 ± 0.006°
β	96.62 ± 0.005°
γ	90.949 ± 0.005°
Cell volume	828.81 ± 0.09 Å³
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	0.1384
Residual factor for significantly intense reflections	0.0866
Weighted residual factors for significantly intense reflections	0.209
Weighted residual factors for all reflections included in the refinement	0.2419
Goodness-of-fit parameter for all reflections included in the refinement	1.0394
Diffraction radiation probe	x-ray
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
246584 (current)	2020-01-04	cif/ Updating files of 1552745, 1552746, 1552747 Original log message: Adding full bibliography for 1552745--1552747.cif.	1552746.cif
223267	2019-11-05	cif/ Adding structures of 1552746 via cif-deposit CGI script.	1552746.cif