Information card for entry 1549190

Structure parameters

• Common name: [Ni(MeS-tzdt)2]
• Formula: C8 H6 N2 Ni S8
• Calculated formula: C8 H6 N2 Ni S8
• SMILES: [Ni]12(Sc3sc(SC)nc3S1)Sc1nc(sc1S2)SC
• Title of publication: Neutral, closed-shell nickel bis(2-alkylthio-thiazole-4,5-dithiolate) complexes as single component molecular conductors.
• Authors of publication: Hachem, Hadi; Xu, Zijun; Bellec, Nathalie; Jeannin, Olivier; Auban-Senzier, Pascale; Guizouarn, Thierry; Fourmigué, Marc; Lorcy, Dominique
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 18
• Pages of publication: 6580 - 6589
• a: 5.0234 ± 0.0009 Å
• b: 21.36 ± 0.004 Å
• c: 7.1729 ± 0.0014 Å
• α: 90°
• β: 106.652 ± 0.005°
• γ: 90°
• Cell volume: 737.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.1332
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No