Crystallography Open Database

Information card for entry 1564903

Preview

Coordinates	1564903.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H15 N3 O3
Calculated formula	C23 H15 N3 O3
SMILES	O(c1ccc(C(c2ccc(OC#N)cc2)(c2ccc(OC#N)cc2)C)cc1)C#N
Title of publication	Solvent-induced changes in the reactivity of tricyanate esters undergoing thermal polymerization
Authors of publication	Galukhin, Andrey; Nikolaev, Ilya; Nosov, Roman; Islamov, Daut; Vyazovkin, Sergey
Journal of publication	Polymer Chemistry
Year of publication	2021
Journal volume	12
Journal issue	42
Pages of publication	6179 - 6187
a	15.6119 ± 0.0002 Å
b	13.3664 ± 0.0002 Å
c	8.8742 ± 0.0001 Å
α	90°
β	98.224 ± 0.001°
γ	90°
Cell volume	1832.78 ± 0.04 Å³
Cell temperature	99.9 ± 0.4 K
Ambient diffraction temperature	99.9 ± 0.4 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	0.0428
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.131
Weighted residual factors for all reflections included in the refinement	0.1355
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
270517 (current)	2021-11-06	cif/ Updating files of 1564903 Original log message: Adding full bibliography for 1564903.cif.	1564903.cif
269896	2021-10-12	cif/ Adding structures of 1564903 via cif-deposit CGI script.	1564903.cif