Crystallography Open Database

Information card for entry 4079206

Preview

Coordinates	4079206.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[N{(C3F7)C(4-NO2C6H4)N}2]Cu(CO)(NCCH3)
Formula	C23 H11 Cu F14 N6 O5
Calculated formula	C23 H11 Cu F14 N6 O5
SMILES	[Cu]1([N](=C(N=C(N1c1ccc(N(=O)=O)cc1)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(N(=O)=O)cc1)([N]#CC)C#[O]
Title of publication	Copper(I) Ethylene Complexes Supported by 1,3,5-Triazapentadienyl Ligands with Electron-Withdrawing Groups
Authors of publication	Adiraju, Venkata A.K.; Flores, Jaime A.; Yousufuddin, Muhammed; Dias, H. V. Rasika
Journal of publication	Organometallics
Year of publication	2012
Journal volume	31
Journal issue	22
Pages of publication	7926
a	11.4598 ± 0.0011 Å
b	21.38 ± 0.002 Å
c	11.9051 ± 0.0011 Å
α	90°
β	93.8 ± 0.001°
γ	90°
Cell volume	2910.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0739
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1325
Weighted residual factors for all reflections included in the refinement	0.147
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
178681 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/92.	4079206.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4079206.cif
72355	2013-01-21	cif/ Adding structures of 4079202, 4079203, 4079204, 4079205, 4079206 via cif-deposit CGI script.	4079206.cif