Crystallography Open Database

Information card for entry 7053959

Preview

Coordinates	7053959.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18.5 H16 Cl N3 Ni O2 S3
Calculated formula	C18.5 H16 Cl N3 Ni O2 S3
SMILES	[Ni]12([n]3c(c4[n]2cccc4)cccc3)SC(=NS(=O)(=O)c2ccc(cc2)C)S1.C(Cl)Cl
Title of publication	Light harvesting properties of some new heteroleptic dithiocarbimate‒diamine/diimine complexes of Ni, Pd and Pt studied as photosensitizer in dye-sensitized TiO2 solar cells
Authors of publication	Diwan, Kiran; Chauhan, Ratna; Singh, Santosh K.; Singh, Bandana; Drew, Michael G. B.; Bahadur, Lal; Singh, Nanhai
Journal of publication	New Journal of Chemistry
Year of publication	2014
Journal volume	38
Journal issue	1
Pages of publication	97
a	32.8046 ± 0.0013 Å
b	7.5551 ± 0.0007 Å
c	16.8736 ± 0.0014 Å
α	90 ± 0.004°
β	104.401 ± 0.003°
γ	90 ± 0.003°
Cell volume	4050.6 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1484
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.1271
Weighted residual factors for all reflections included in the refinement	0.1484
Goodness-of-fit parameter for all reflections included in the refinement	0.849
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
180093 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/39.	7053959.cif
105657	2014-03-12	cif/ Adding structures of 7053959, 7053960, 7053961 via cif-deposit CGI script.	7053959.cif