Information card for entry 2005553

Structure parameters

• Chemical name: Bis(1,2-bis(n-butylthioethylene)-1,2-dithiolato-S,S')-nickel
• Formula: C20 H36 Ni S8
• Calculated formula: C20 H36 Ni S8
• SMILES: CCCCSC1=C(SCCCC)S[Ni]2(S1)SC(=C(S2)SCCCC)SCCCC
• Title of publication: A Second Triclinic Polymorph of Bis[1,2-bis(<i>n</i>-butylthio)ethylene-1,2-dithiolato-<i>S</i>,<i>S</i>']nickel
• Authors of publication: Charlton, A.; Kilburn, J. D.; Underhill, A. E.; Webster, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2441 - 2442
• a: 8.7043 ± 0.001 Å
• b: 14.988 ± 0.002 Å
• c: 5.5288 ± 0.0006 Å
• α: 93.431 ± 0.011°
• β: 99.22 ± 0.009°
• γ: 100.388 ± 0.01°
• Cell volume: 697.37 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for all reflections: 0.1047
• Weighted residual factors for significantly intense reflections: 0.089
• Goodness-of-fit parameter for all reflections: 1.067
• Goodness-of-fit parameter for significantly intense reflections: 1.068
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No