Crystallography Open Database

Information card for entry 1557775

Preview

Coordinates	1557775.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 N3 O
Calculated formula	C16 H13 N3 O
SMILES	O=Cc1n(nnc1c1ccccc1)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	13.1254 ± 0.0007 Å
b	8.1029 ± 0.0004 Å
c	12.686 ± 0.0007 Å
α	90°
β	109.249 ± 0.006°
γ	90°
Cell volume	1273.78 ± 0.13 Å³
Cell temperature	120 ± 0.1 K
Ambient diffraction temperature	120 ± 0.1 K
Number of distinct elements	4
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	0.045
Residual factor for significantly intense reflections	0.0437
Weighted residual factors for significantly intense reflections	0.1074
Weighted residual factors for all reflections included in the refinement	0.1083
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1557775.cif
254002	2020-07-06	cif/ Updating files of 1557775, 1557776, 1557777 Original log message: Adding full bibliography for 1557775--1557777.cif.	1557775.cif
250584	2020-04-10	cif/ Adding structures of 1557775, 1557776, 1557777 via cif-deposit CGI script.	1557775.cif