Crystallography Open Database

Information card for entry 4027341

Preview

Structure parameters

Formula	C14 H11 I N4
Calculated formula	C14 H11 I N4
SMILES	Ic1c(c2ccccc2)nnn1Cc1ccccn1
Title of publication	Synthesis of 5-Iodo-1,4-disubstituted-1,2,3-triazoles Mediated by in Situ Generated Copper(I) Catalyst and Electrophilic Triiodide Ion
Authors of publication	Wendy S. Brotherton; Ronald J. Clark; Lei Zhu
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	6443 - 6455
a	8.2998 ± 0.0007 Å
b	12.7159 ± 0.0011 Å
c	24.849 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2622.5 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0219
Residual factor for significantly intense reflections	0.0177
Weighted residual factors for significantly intense reflections	0.041
Weighted residual factors for all reflections included in the refinement	0.0435
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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.	4027341.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4027341.cif
81423	2013-04-15	cif/ Adding structures of 4027341 via cif-deposit CGI script.	4027341.cif