Information card for entry 1558596

Structure parameters

• Common name: [Ni6(SCH2CH2CH2S)6]
• Formula: C18 H36 Ni6 S12
• Calculated formula: C18 Ni6 S12
• SMILES: C1CC[S]2[Ni]34[S]1[Ni]12[S]2CCC[S]5[Ni]6([S]7CCC[S]6[Ni]67[S]7CCC[S]4[Ni]47[S]3CCC[S]64)[S]3CCC[S]1[Ni]253
• Title of publication: The Structure of a Toroidal, Neutral, Homoleptic Ni(II) Complex with a Chelate Dithiolate Ligand, [Ni6(SCH2CH2CH2S)6]
• Authors of publication: Sletten, Jorunn; Kovacs, Julie A.
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1994
• Journal volume: 48
• Pages of publication: 929 - 932
• a: 9.964 ± 0.002 Å
• b: 17.44 ± 0.002 Å
• c: 9.975 ± 0.002 Å
• α: 90°
• β: 112.57 ± 0.02°
• γ: 90°
• Cell volume: 1600.6 ± 0.5 ų
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 2.378
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No