Crystallography Open Database

Information card for entry 1549032

Preview

Coordinates	1549032.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 N4 O
Calculated formula	C16 H16 N4 O
SMILES	c1(ccccc1n1cc(c2ccc(cc2)N(C)C)nn1)O
Title of publication	Fluorescence of Hydroxyphenyl-Substituted "Click" Triazoles.
Authors of publication	Meisner, Quinton J.; Accardo, Joseph V.; Hu, Guoxiang; Clark, Ronald J.; Jiang, De-En; Zhu, Lei
Journal of publication	The journal of physical chemistry. A
Year of publication	2018
Journal volume	122
Journal issue	11
Pages of publication	2956 - 2973
a	7.6447 ± 0.0002 Å
b	13.1287 ± 0.0004 Å
c	29.1836 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2929.01 ± 0.14 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0602
Residual factor for significantly intense reflections	0.0421
Weighted residual factors for significantly intense reflections	0.1165
Weighted residual factors for all reflections included in the refinement	0.1349
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
227639 (current)	2019-11-12	cif/ Updating files of 1549031, 1549032 Original log message: Adding full bibliography for 1549031--1549032.cif.	1549032.cif
206868	2018-03-10	cif/ Adding structures of 1549032 via cif-deposit CGI script.	1549032.cif