Information card for entry 4323871

Structure parameters

• Formula: C60 H66 Cu6 N4 S4
• Calculated formula: C60 H66 Cu6 N4 S4
• SMILES: [N]1(c2cccc3c2c([S]24[Cu]5671[C]1(#CC(C)(C)C)[Cu]89%10%115[N](c5cccc%12c5c([S]9[Cu]59%1346%10[C]4(#CC(C)(C)C)[Cu]6%10%145[N](c5cccc%15cccc([S]86[Cu]671%11%13%14[S]1c7cccc8cccc([N]([Cu]294%1061)(C)C)c78)c5%15)(C)C)ccc%12)(C)C)ccc3)(C)C
• Title of publication: Copper(I) Arenethiolates with Intramolecular Coordination and the Formation of Mixed Organo(arenethiolato)copper(I) Aggregates. X-ray Structures of Trimeric [Cu(SC6H4NMe2-2)]3, Nonameric [Cu(S-1-C10H6NMe2-8)]9, and Hexanuclear [Cu3(S-1-C10H6NMe2-8)2(C\τbCtBu)]2
• Authors of publication: Maurits D. Janssen; Johannes G. Donkervoort; Sofia B. van Berlekom; Anthony L. Spek; David M. Grove; Gerard van Koten
• Journal of publication: Inorganic Chemistry
• Year of publication: 1996
• Journal volume: 35
• Pages of publication: 4752 - 4763
• a: 11.9839 ± 0.0005 Å
• b: 12.9391 ± 0.0008 Å
• c: 18.9482 ± 0.0007 Å
• α: 90°
• β: 108.326 ± 0.003°
• γ: 90°
• Cell volume: 2789.1 ± 0.2 ų
• 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
• Residual factor for significantly intense reflections: 0
• Weighted residual factors for all reflections: 0
• Weighted residual factors for significantly intense reflections: 0
• Goodness-of-fit parameter for all reflections: 0
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No