Crystallography Open Database

Information card for entry 1557777

Preview

Coordinates	1557777.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 N4
Calculated formula	C18 H14 N4
SMILES	C(#N)/C=C\c1nnn(c1c1ccccc1)Cc1ccccc1
Title of publication	Metal-free polycycloaddition of aldehyde-activated internal diynes and diazides toward post-functionalizable poly(formyl-1,2,3-triazole)s
Authors of publication	Li, Baixue; Qin, Anjun; Tang, Ben Zhong
Journal of publication	Polymer Chemistry
Year of publication	2020
Journal volume	11
Journal issue	17
Pages of publication	3075 - 3083
a	9.1045 ± 0.0015 Å
b	9.4078 ± 0.0014 Å
c	9.9658 ± 0.0017 Å
α	110.846 ± 0.005°
β	92.668 ± 0.005°
γ	107.055 ± 0.005°
Cell volume	751.7 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0944
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.1817
Weighted residual factors for all reflections included in the refinement	0.1939
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
257937 (current)	2020-10-06	cif/ Updating files of 1557775, 1557776, 1557777 Original log message: Adding full bibliography for 1557775--1557777.cif.	1557777.cif
254002	2020-07-06	cif/ Updating files of 1557775, 1557776, 1557777 Original log message: Adding full bibliography for 1557775--1557777.cif.	1557777.cif
250584	2020-04-10	cif/ Adding structures of 1557775, 1557776, 1557777 via cif-deposit CGI script.	1557777.cif