Information card for entry 2311658

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 ų
• 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 Fobs: No