Information card for entry 4340583

Structure parameters

• Common name: [PPh4)[Ni(Et-thiazdt)2]
• Formula: C38 H36 N4 Ni P S8
• Calculated formula: C38 H36 N4 Ni P S8
• SMILES: C12=C(S[Ni]3(S2)SC2=C(S3)SC(=S)N2CC)SC(=S)N1CC.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC
• 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: 26.2864 ± 0.0015 Å
• b: 7.1977 ± 0.0004 Å
• c: 24.6704 ± 0.0015 Å
• α: 90°
• β: 115.314 ± 0.002°
• γ: 90°
• Cell volume: 4219.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.054
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No