Information card for entry 1512946

Structure parameters

• Formula: C42 H74 Cl2 N2 Ni2 S15
• Calculated formula: C42 H74 Cl2 N2 Ni2 S15
• SMILES: [Ni]1234[Ni]5([S]1C1SC(=S)SC=1S3)([S]4C1SC(=S)SC=1S2)SC1SC(=S)SC=1S5.[N+](CCCC)(CCCC)(CCCC)CCCC.C(C[N+](CCCC)(CCCC)CCCC)CC.ClCCl
• Title of publication: Studies on α-C~3~S~5~^2-^ (dmit^2^) and its dinuclear Ni(II) complex: spectroscopic and structural characterization
• Authors of publication: Jonathan G. Breitzer; Thomas B. Rauchfuss
• Journal of publication: Polyhedron
• Year of publication: 2000
• Journal volume: 19
• Journal issue: 10
• Pages of publication: 1283 - 1291
• a: 17.7947 ± 0.0005 Å
• b: 14.4615 ± 0.0004 Å
• c: 23.7863 ± 0.0006 Å
• α: 90°
• β: 102.38°
• γ: 90°
• Cell volume: 5978.8 ± 0.3 ų
• Cell temperature: 198 ± 2 K
• Ambient diffraction temperature: 198 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1424
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No