Crystallography Open Database

Information card for entry 1552745

Preview

Coordinates	1552745.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H13 I2 N2 O
Calculated formula	C14 H13 I2 N2 O
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	5.1369 ± 0.0003 Å
b	8.324 ± 0.0006 Å
c	19.8365 ± 0.001 Å
α	90.74 ± 0.005°
β	94.177 ± 0.004°
γ	96.566 ± 0.005°
Cell volume	840.2 ± 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	0.1048
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for all reflections included in the refinement	0.1405
Goodness-of-fit parameter for all reflections included in the refinement	1.0279
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.	1552745.cif
223266	2019-11-05	cif/ Adding structures of 1552745 via cif-deposit CGI script.	1552745.cif