Information card for entry 4339725

Structure parameters

• Formula: C36 H24 Cu4 N12 S4
• Calculated formula: C36 H24 Cu4 N12 S4
• SMILES: [Cu]12345[Cu]6789[Cu]%10%11([n]%12c(nccc%12c%12cccc[n]%10%12)[S]5[Cu]516([n]1c(nccc1c1cccc[n]51)[S]9%11)[S]8c1[n]2c(ccn1)c1cccc[n]31)[S]4c1nc(cc[n]71)c1ccccn1
• Title of publication: Cleavage of C-S bonds with the formation of a tetranuclear Cu(I) cluster.
• Authors of publication: Huang, Chunhui; Gou, Shaohua; Zhu, Haibin; Huang, Wei
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 14
• Pages of publication: 5537 - 5543
• a: 12.87 ± 0.009 Å
• b: 20.912 ± 0.015 Å
• c: 16.469 ± 0.011 Å
• α: 90°
• β: 97.562 ± 0.013°
• γ: 90°
• Cell volume: 4394 ± 5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1761
• Weighted residual factors for all reflections included in the refinement: 0.1864
• 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