Information card for entry 1549191

Structure parameters

• Formula: C10 H10 N2 Ni S8
• Calculated formula: C10 H10 N2 Ni S8
• SMILES: [Ni]12(Sc3sc(SCC)nc3S1)Sc1nc(sc1S2)SCC
• 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: 6.6193 ± 0.0006 Å
• b: 4.0075 ± 0.0004 Å
• c: 15.4038 ± 0.0014 Å
• α: 101.262 ± 0.003°
• β: 87.941 ± 0.003°
• γ: 91.618 ± 0.003°
• Cell volume: 400.39 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0239
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.0585
• Weighted residual factors for all reflections included in the refinement: 0.0768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.288
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No