Information card for entry 4104829

Structure parameters

• Formula: C44 H80 Co4 N8 S4
• Calculated formula: C44 H80 Co4 N8 S4
• SMILES: [Co]12345([Co]6789([Co]%10%111([Co]26([S]48)([S]5%10)([S]9%11)=C1N(C(=C(N1C(C)C)C)C)C(C)C)([S]37)=C1N(C(C)C)C(C)=C(N1C(C)C)C)=C1N(C(=C(N1C(C)C)C)C)C(C)C)=C1N(C(=C(N1C(C)C)C)C)C(C)C
• Title of publication: Cubane-Type Co4S4 Clusters: Synthesis, Redox Series, and Magnetic Ground States
• Authors of publication: Liang Deng; Eckhard Bill; Karl Wieghardt; R. H. Holm
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 11213 - 11221
• a: 14.321 ± 0.003 Å
• b: 20.38 ± 0.005 Å
• c: 18.726 ± 0.004 Å
• α: 90°
• β: 96.093 ± 0.004°
• γ: 90°
• Cell volume: 5435 ± 2 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0205
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0489
• Weighted residual factors for all reflections included in the refinement: 0.0492
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No