Crystallography Open Database

Information card for entry 2311658

Preview

Coordinates	2311658.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H54 N2 Ni O4 P2 S4
Calculated formula	C46 H54 N2 Ni O4 P2 S4
SMILES	c1cc(cc[n]1[Ni]12(SP(=[S]1)(Oc1cc(cc(c1)C)C)Oc1cc(cc(c1)C)C)([S]=P(S2)(Oc1cc(C)cc(C)c1)Oc1cc(C)cc(C)c1)[n]1ccc(cc1)CC)CC
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	9.5505 ± 0.0008 Å
b	9.801 ± 0.0008 Å
c	14.2026 ± 0.0012 Å
α	99.315 ± 0.004°
β	98.447 ± 0.003°
γ	112.821 ± 0.003°
Cell volume	1176.64 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0366
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.0837
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	2311658.cif