Crystallography Open Database

Information card for entry 4027343

Preview

Coordinates	4027343.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H36 I3 N
Calculated formula	C16 H36 I3 N
SMILES	[N+](CCCC)(CCCC)(CCCC)CCCC.I[I-]I
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	9.5161 ± 0.0009 Å
b	15.6549 ± 0.0015 Å
c	15.886 ± 0.0015 Å
α	83.461 ± 0.001°
β	74.229 ± 0.001°
γ	78.522 ± 0.001°
Cell volume	2227.5 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.031
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0713
Weighted residual factors for all reflections included in the refinement	0.0728
Goodness-of-fit parameter for all reflections included in the refinement	1.175
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4027343.cif
81425	2013-04-15	cif/ Adding structures of 4027343 via cif-deposit CGI script.	4027343.cif