Information card for entry 4340582

Structure parameters

• Common name: [PPh4]2[Ni(Et-thiazdt)2]
• Formula: C58 H50 N2 Ni P2 S8
• Calculated formula: C58 H50 N2 Ni P2 S8
• SMILES: C12=C(N(C(=S)S1)CC)S[Ni]1(S2)SC2=C(N(C(=S)S2)CC)S1.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Radical or not radical: compared structures of metal (m = ni, au) bis-dithiolene complexes with a thiazole backbone.
• Authors of publication: Filatre-Furcate, Agathe; Bellec, Nathalie; Jeannin, Olivier; Auban-Senzier, Pascale; Fourmigué, Marc; Vacher, Antoine; Lorcy, Dominique
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 16
• Pages of publication: 8681 - 8690
• a: 7.4923 ± 0.0015 Å
• b: 12.525 ± 0.003 Å
• c: 14.916 ± 0.004 Å
• α: 98.28 ± 0.02°
• β: 96.835 ± 0.019°
• γ: 99.802 ± 0.018°
• Cell volume: 1350.1 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0613
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No