Information card for entry 4307552

Structure parameters

• Formula: C60 H90 As6 Cu7 I7 Mo6 S9
• Calculated formula: C60 H90 As6 Cu7 I7 Mo6 S9
• SMILES: [I]12[Cu]34[I][Cu]13[S]1([Mo]356789%10%11([Mo]%12%13%14%15%16%17%181([As]3([As]5%12[S]7%14)[S]6%13)[c]1([c]%18([c]%17([c]%16([c]%151C)C)C)C)C)[c]1([c]8([c]9([c]%10([c]%111C)C)C)C)C)[Cu]13[I]5[Cu]63([I]1)[I]1[Cu]37([I]([Cu]7([I]3)[S]34[Mo]4789%10%11%12%13([Mo]%14%15%16%17%18%19%203([As]4([As]7%14[S]9%16)[S]8%15)[c]3([c]%20([c]%19([c]%18([c]%173C)C)C)C)C)[c]3([c]%13([c]%12([c]%11([c]%103C)C)C)C)C)[Cu]251)[S]16[Mo]23456789([Mo]%10%11%12%13%14%15%161([As]2([As]3%10[S]4%11)[S]5%12)[c]1([c]%16([c]%15([c]%14([c]%131C)C)C)C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C
• Title of publication: Investigation into the Formation of Supramolecular Compounds from Mixed As/S-Ligand Complexes [(Cp*Mo)2As2S3] (Cp* = C5Me5) and Copper Halides
• Authors of publication: Michael Pronold; Manfred Scheer; Joachim Wachter; Manfred Zabel
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 1396 - 1400
• a: 15.6076 ± 0.0013 Å
• b: 16.0505 ± 0.0013 Å
• c: 21.119 ± 0.002 Å
• α: 100.382 ± 0.011°
• β: 93.589 ± 0.011°
• γ: 118.951 ± 0.009°
• Cell volume: 4484.1 ± 0.9 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0826
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1923
• Weighted residual factors for all reflections included in the refinement: 0.2008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No