Information card for entry 2311657

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 ų
• 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 Fobs: No