Crystallography Open Database

Information card for entry 1544069

Preview

Coordinates	1544069.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H8 N6 O
Calculated formula	C11 H8 N6 O
SMILES	N(=C1\c2c(cccc2)C=CC1=O)/Nc1[nH]nnn1
Title of publication	The syntheses, structures and azo‒hydrazone tautomeric studies of three triazole/tetrazole azo dyes
Authors of publication	Cai, Jiawei; Li, Zhixin; Qiu, Yanxuan; OuYang, Zhijian; Lin, Wenning; Yang, Liu; Feng, Weijin; Yu, Xinwei; Dong, Wen
Journal of publication	New J. Chem.
Year of publication	2016
Journal volume	40
Journal issue	11
Pages of publication	9370
a	7.1366 ± 0.0003 Å
b	16.9882 ± 0.0006 Å
c	9.441 ± 0.0004 Å
α	90°
β	112.008 ± 0.002°
γ	90°
Cell volume	1061.2 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0682
Residual factor for significantly intense reflections	0.0394
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.1051
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
188270 (current)	2016-11-08	cif/ Updating files of 1544069, 1544070 Original log message: Adding full bibliography for 1544069--1544070.cif.	1544069.cif
186534	2016-09-13	cif/ Adding structures of 1544069, 1544070 via cif-deposit CGI script.	1544069.cif