Crystallography Open Database

Information card for entry 1557776

Preview

Coordinates	1557776.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H14 N4
Calculated formula	C18 H14 N4
SMILES	n1(c(c2ccccc2)c(nn1)/C=C/C#N)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	11.065 ± 0.0008 Å
b	15.5926 ± 0.0012 Å
c	9.3078 ± 0.0006 Å
α	90°
β	108.433 ± 0.002°
γ	90°
Cell volume	1523.5 ± 0.19 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	3
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	0.0821
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.1403
Weighted residual factors for all reflections included in the refinement	0.1721
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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.	1557776.cif
254002	2020-07-06	cif/ Updating files of 1557775, 1557776, 1557777 Original log message: Adding full bibliography for 1557775--1557777.cif.	1557776.cif
250584	2020-04-10	cif/ Adding structures of 1557775, 1557776, 1557777 via cif-deposit CGI script.	1557776.cif