Crystallography Open Database

Information card for entry 2311657

Preview

Coordinates	2311657.cif
Original IUCr paper	HTML

Structure parameters

Formula	C42 H46 N2 Ni O4 P2 S4
Calculated formula	C42 H46 N2 Ni O4 P2 S4
SMILES	c1(cc(C)cc(C)c1)OP1(=[S][Ni]2(S1)([n]1ccccc1)([n]1ccccc1)[S]=P(Oc1cc(C)cc(C)c1)(Oc1cc(C)cc(C)c1)S2)Oc1cc(C)cc(C)c1
Title of publication	Synthesis and structural characterization of donor-stabilized disubstituted diphenyldithiophosphates of nickel(II).
Authors of publication	Kumar, Sandeep; Khajuria, Ruchi; Jassal, Amanpreet Kaur; Hundal, Geeta; Hundal, Maninder S.; Pandey, Sushil K.
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2014
Journal volume	70
Journal issue	Pt 4
Pages of publication	761 - 767
a	11.7905 ± 0.0003 Å
b	14.4443 ± 0.0004 Å
c	12.8825 ± 0.0003 Å
α	90°
β	105.195 ± 0.001°
γ	90°
Cell volume	2117.26 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0588
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.1034
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
246071 (current)	2019-12-26	cif/ Adding structures of 2311657, 2311658, 2311659 via cif-deposit CGI script.	2311657.cif