Crystallography Open Database

Information card for entry 1508336

Preview

Coordinates	1508336.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H37 Cl Cu N3
Calculated formula	C27 H37 Cl Cu N3
SMILES	[Cu](Cl)=C1N(N=N(=C1c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C
Title of publication	Direct C-H Carboxylation with Carbon Dioxide Using 1,2,3-Triazol-5-ylidene Copper(I) Complexes.
Authors of publication	Inomata, Hiroshi; Ogata, Kenichi; Fukuzawa, Shin-Ichi; Hou, Zhaomin
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	15
Pages of publication	3986 - 3989
a	15.423 ± 0.004 Å
b	9.935 ± 0.002 Å
c	17.829 ± 0.005 Å
α	90°
β	105.284 ± 0.003°
γ	90°
Cell volume	2635.3 ± 1.1 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for all reflections included in the refinement	0.1052
Goodness-of-fit parameter for all reflections included in the refinement	1.166
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508336.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1508336.cif
66317	2012-09-09	cif/ Adding structures of 1508336 via cif-deposit CGI script.	1508336.cif