Crystallography Open Database

Information card for entry 7708434

Preview

Coordinates	7708434.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H33 N7 Ni O4 S2
Calculated formula	C34 H33 N7 Ni O4 S2
SMILES	[Ni]123(OC(=NN1C(=S)SCC)c1ccncc1)([n]1cccc4ccc5ccc[n]2c5c14)[n]1cccc2ccc4ccc[n]3c4c12.O.O.OC
Title of publication	Antiproliferative activity and electrochemical oxygen evolution by Ni(ii) complexes of N′-(aroyl)-hydrazine carbodithioates
Authors of publication	Chaurasia, R.; Pandey, Shivendra Kumar; Singh, Devesh Kumar; Bharty, M. K.; Ganesan, Vellaichamy; Hira, S. K.; Manna, P. P.; Bharti, A.; Butcher, Ray J.
Journal of publication	Dalton Transactions
Year of publication	2021
a	10.8202 ± 0.0009 Å
b	12.6519 ± 0.0012 Å
c	12.8207 ± 0.0015 Å
α	104.095 ± 0.009°
β	96.477 ± 0.008°
γ	95.991 ± 0.007°
Cell volume	1675.5 ± 0.3 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0646
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.1416
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
269329 (current)	2021-09-28	cif/ Adding structures of 7708434, 7708435, 7708436 via cif-deposit CGI script.	7708434.cif