Information card for entry 4104830

Structure parameters

• Formula: C68 H100 B Co4 N8 S4
• Calculated formula: C68 H100 B Co4 N8 S4
• SMILES: [Co]12345([Co]6789([Co]%10%111([Co]26([S]37)([S]9%10)([S]5%11)=C1N(C(=C(N1C(C)C)C)C)C(C)C)([S]48)=C1N(C(C)=C(N1C(C)C)C)C(C)C)=C1N(C(C)C)C(C)=C(N1C(C)C)C)=C1N(C(C)C)C(C)=C(N1C(C)C)C.c1ccc(cc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 9.5068 ± 0.0004 Å
• b: 18.5603 ± 0.0007 Å
• c: 20.3237 ± 0.0008 Å
• α: 85.581 ± 0.002°
• β: 87.589 ± 0.003°
• γ: 88.381 ± 0.002°
• Cell volume: 3571.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No