Crystallography Open Database

Information card for entry 4118682

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Structure parameters

Formula	C16 H19 N5
Calculated formula	C16 H19 N5
SMILES	n1n(nc2c1ccc(N)c2)c1ccc(N(CC)CC)cc1
Title of publication	Reactivity-Based Detection of Copper(II) Ion in Water: Oxidative Cyclization of Azoaromatics as Fluorescence Turn-On Signaling Mechanism
Authors of publication	Junyong Jo; Ho Yong Lee; Wenjun Liu; András Olasz; Chun-Hsing Chen; Dongwhan Lee
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	16000 - 16007
a	5.4494 ± 0.0002 Å
b	13.956 ± 0.0006 Å
c	38.3035 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	2913.1 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0706
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for all reflections	0.1586
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1586
Goodness-of-fit parameter for all reflections included in the refinement	0.8702
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4118682.cif
178957	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/86.	4118682.cif
76234	2013-03-17	cif/ Adding structures of 4118682 via cif-deposit CGI script.	4118682.cif