Crystallography Open Database

Information card for entry 4069881

Preview

Coordinates	4069881.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H22 Cl2 N10 Ni O8
Calculated formula	C16 H22 Cl2 N10 Ni O8
SMILES	c1cc[n]([nH]1)[Ni]([n]1ccc[nH]1)([n]1ccc[nH]1)([n]1ccc[nH]1)([N]#CC)[N]#CC.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
Title of publication	Effects of the Counteranion on the Pyrazole−Nitrile Coupling Reaction Mediated by Nickel(II) Ions
Authors of publication	Hsieh, Chang-Chih; Lee, Chia-Jung; Horng, Yih-Chern
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	17
Pages of publication	4923
a	10.2512 ± 0.0007 Å
b	15.4555 ± 0.0011 Å
c	7.8203 ± 0.0006 Å
α	90°
β	96.33 ± 0.005°
γ	90°
Cell volume	1231.47 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0638
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.163
Weighted residual factors for all reflections included in the refinement	0.1704
Goodness-of-fit parameter for all reflections included in the refinement	1.125
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
178587 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/98.	4069881.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069881.cif
40493	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069881, 4069882, 4069883 via cif-deposit CGI script.	4069881.cif