Crystallography Open Database

Information card for entry 7119143

7119142 << 7119143 >> 7119144

Preview

Coordinates	7119143.cif
External links	PubChem

Structure parameters

Chemical name	4i
Formula	C14 H9 N3 O
Calculated formula	C14 H9 N3 O
SMILES	c1(c2ccccc2)nn2c(n1)oc1c2cccc1
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	21.401 ± 0.002 Å
b	4.7059 ± 0.0005 Å
c	10.6453 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1072.1 ± 0.18 Å³
Cell temperature	179.99 ± 0.1 K
Ambient diffraction temperature	179.99 ± 0.1 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1037
Weighted residual factors for all reflections included in the refinement	0.1112
Goodness-of-fit parameter for all reflections included in the refinement	1.126
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.	7119143.cif
185779	2016-08-12	cif/ Adding structures of 7119142, 7119143, 7119144 via cif-deposit CGI script.	7119143.cif