Crystallography Open Database

Information card for entry 4036104

Preview

Coordinates	4036104.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H19 N7 O
Calculated formula	C28 H19 N7 O
SMILES	O(c1ccc(c2nn(nc2)c2cccc3cccc(n4nc(cn4)c4ccc(cc4)C#N)c23)cc1)C
Title of publication	Synthesis and characterization of bis-N-2-aryl triazole as a fluorophore.
Authors of publication	Zhang, Yanwei; Ye, Xiaohan; Petersen, Jeffery L.; Li, Minyong; Shi, Xiaodong
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	7
Pages of publication	3664 - 3669
a	10.2477 ± 0.0004 Å
b	10.8191 ± 0.0004 Å
c	11.3109 ± 0.0004 Å
α	79.0525 ± 0.0011°
β	66.6749 ± 0.0011°
γ	76.9949 ± 0.0012°
Cell volume	1114.88 ± 0.07 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0803
Residual factor for significantly intense reflections	0.0634
Weighted residual factors for significantly intense reflections	0.1229
Weighted residual factors for all reflections included in the refinement	0.1332
Goodness-of-fit parameter for all reflections included in the refinement	1.169
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
234248 (current)	2019-11-23	cif/ Adding structures of 4036104 via cif-deposit CGI script.	4036104.cif