Information card for entry 4130427

Structure parameters

• Formula: C12 H16 Ni S8
• Calculated formula: C12 H16 Ni S8
• SMILES: C12=C(S[Ni]3(SC4=C(S[C@H](C)[C@@H](C)S4)S3)S1)S[C@@H]([C@@H](C)S2)C
• 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: 6.9784 ± 0.0004 Å
• b: 7.8994 ± 0.0006 Å
• c: 9.217 ± 0.0005 Å
• α: 70.105 ± 0.006°
• β: 75.451 ± 0.005°
• γ: 75.277 ± 0.004°
• Cell volume: 454.44 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0415
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No