Information card for entry 2236811

Structure parameters

• Chemical name: Bis[<i>O</i>-propan-2-yl (4-ethoxyphenyl)dithiophosphonato-κ^2^<i>S</i>,<i>S</i>']nickel(II)
• Formula: C22 H32 Ni O4 P2 S4
• Calculated formula: C22 H32 Ni O4 P2 S4
• SMILES: [Ni]12([S]=P(c3ccc(cc3)OCC)(OC(C)C)S1)[S]=P(c1ccc(cc1)OCC)(OC(C)C)S2
• Title of publication: Bis[<i>O</i>-propan-2-yl (4-ethoxyphenyl)dithiophosphonato-κ^2^<i>S</i>,<i>S</i>']nickel(II)
• Authors of publication: Sewpersad, Shirveen; Van Zyl, Werner E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: m1457
• a: 7.8893 ± 0.0006 Å
• b: 8.4178 ± 0.0007 Å
• c: 11.4825 ± 0.001 Å
• α: 109.53 ± 0.004°
• β: 101.959 ± 0.004°
• γ: 93.913 ± 0.005°
• Cell volume: 695.22 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0534
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes