Crystallography Open Database

Information card for entry 1544070

Preview

Coordinates	1544070.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H7 N5 O
Calculated formula	C12 H7 N5 O
SMILES	n12ncnc2nnc2c3cc(ccc3ccc12)O
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	3.7787 ± 0.0003 Å
b	15.4361 ± 0.0013 Å
c	17.0098 ± 0.0014 Å
α	90°
β	92.735 ± 0.006°
γ	90°
Cell volume	991.02 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.1305
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.14
Goodness-of-fit parameter for all reflections included in the refinement	0.986
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.	1544070.cif
186534	2016-09-13	cif/ Adding structures of 1544069, 1544070 via cif-deposit CGI script.	1544070.cif