Crystallography Open Database

Information card for entry 7119144

7119143 << 7119144 >> 7119145

Preview

Coordinates	7119144.cif
External links	PubChem

Structure parameters

Chemical name	4a
Formula	C16 H14 N4
Calculated formula	C16 H14 N4
SMILES	c12[nH]c3c(cc(c(c3)C)C)n2nc(c2ccccc2)n1
Title of publication	Syntheses of [1,2,4]triazolo[1,5-a]benzazoles enabled by the transition-metal-free oxidative N-N bond formation
Authors of publication	Erchang Shang; Junzhi Zhang; Jinyi Bai; Zhan Wang; Xiang Li; Bing Zhu; Xiaoguang Lei
Journal of publication	Chem.Commun.
Year of publication	2016
Journal volume	52
Pages of publication	7028
a	5.9753 ± 0.0006 Å
b	15.9285 ± 0.0017 Å
c	13.447 ± 0.0013 Å
α	90°
β	90.062 ± 0.011°
γ	90°
Cell volume	1279.9 ± 0.2 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	3
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	0.0848
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1324
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7119144.cif
185779	2016-08-12	cif/ Adding structures of 7119142, 7119143, 7119144 via cif-deposit CGI script.	7119144.cif