Information card for entry 1549192

Structure parameters

• Common name: PPh4+, [Ni(MeS-tzdt)2]-
• Formula: C32 H26 N2 Ni P S8
• Calculated formula: C32 H26 N2 Ni P S8
• SMILES: [Ni]12(Sc3sc(SC)nc3S1)Sc1nc(sc1S2)SC.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 16.777 ± 0.003 Å
• b: 7.5023 ± 0.0012 Å
• c: 27.66 ± 0.004 Å
• α: 90°
• β: 105.497 ± 0.008°
• γ: 90°
• Cell volume: 3354.9 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No