Crystallography Open Database

Information card for entry 1552747

Preview

Coordinates	1552747.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C8I2nitrilecocrystal
Formula	C36 H32 I4 N6 O2
Calculated formula	C36 H32 I4 N6 O2
SMILES	C(#CC#CC#CC#CI)I.N(CCCCCCC#N)C(=O)C(=O)NCCCCCCC#N.CC#N.C(#CC#CC#CC#CI)I.CC#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	5.144 ± 0.005 Å
b	14.442 ± 0.005 Å
c	26.48 ± 0.005 Å
α	90 ± 0.005°
β	92.445 ± 0.005°
γ	90 ± 0.005°
Cell volume	1965 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0323
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0529
Weighted residual factors for all reflections included in the refinement	0.0547
Goodness-of-fit parameter for all reflections included in the refinement	1.124
Diffraction radiation wavelength	0.71069 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.	1552747.cif
223268	2019-11-05	cif/ Adding structures of 1552747 via cif-deposit CGI script.	1552747.cif