Crystallography Open Database

Information card for entry 7054816

Preview

Coordinates	7054816.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H26 N3 Ni O P S3
Calculated formula	C30 H26 N3 Ni O P S3
SMILES	C(=N[Ni]1([P](c2ccccc2)(c2ccccc2)c2ccccc2)[S]=C(N(Cc2occc2)Cc2ccc[nH]2)S1)=S
Title of publication	Nickel(ii) dithiocarbamate complexes containing the pyrrole moiety for sensing anions and synthesis of nickel sulfide and nickel oxide nanoparticles
Authors of publication	Sathiyaraj, Ethiraj; Gurumoorthy, Govindasamy; Thirumaran, Subbiah
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	7
Pages of publication	5336
a	9.9973 ± 0.0002 Å
b	12.1216 ± 0.0002 Å
c	13.5814 ± 0.0003 Å
α	96.247 ± 0.001°
β	105.047 ± 0.001°
γ	108.529 ± 0.001°
Cell volume	1473.76 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0397
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0827
Weighted residual factors for all reflections included in the refinement	0.0894
Goodness-of-fit parameter for all reflections included in the refinement	0.957
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
143732 (current)	2015-07-11	cif/ Updating files of 7054816 Original log message: Adding full bibliography for 7054816.cif.	7054816.cif
135962	2015-05-09	cif/ Adding structures of 7054816 via cif-deposit CGI script.	7054816.cif