Information card for entry 4130425

Structure parameters

• Formula: C28 H52 N Ni S8
• Calculated formula: C28 H52 N Ni S8
• SMILES: [Ni]12(SC3=C(S2)S[C@H]([C@@H](S3)C)C)SC2=C(S1)S[C@H]([C@@H](S2)C)C.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Localization versus Delocalization in Chiral Single Component Conductors of Gold Bis(dithiolene) Complexes.
• Authors of publication: Branzea, Diana G.; Pop, Flavia; Auban-Senzier, Pascale; Clérac, Rodolphe; Alemany, Pere; Canadell, Enric; Avarvari, Narcis
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 21
• Pages of publication: 6838 - 6851
• a: 9.9946 ± 0.0006 Å
• b: 12.8908 ± 0.0012 Å
• c: 15.4197 ± 0.0013 Å
• α: 81.69 ± 0.006°
• β: 80.294 ± 0.005°
• γ: 69.818 ± 0.006°
• Cell volume: 1830 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0936
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No