Information card for entry 4319322

Structure parameters

• Formula: C41 H87 Cl5 Mo3 N25 Ni O34.5 S4
• Calculated formula: C42 H36 Cl4.97 Mo3 N24 Ni O34.44 S4
• Title of publication: Supramolecular Assemblies Based on Cucurbituril Adducts of Hydrogen-Bonded Cubane-Type Molybdenum-Nickel Sulfide Aqua Complexes
• Authors of publication: Vladimir P. Fedin; Volker Gramlich; Michael Wörle; Thomas Weber
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 1074 - 1077
• a: 20.819 ± 0.021 Å
• b: 14.956 ± 0.009 Å
• c: 24.148 ± 0.012 Å
• α: 90°
• β: 92.53 ± 0.06°
• γ: 90°
• Cell volume: 7512 ± 10 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1128
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for all reflections: 0.1423
• Weighted residual factors for significantly intense reflections: 0.1285
• Goodness-of-fit parameter for all reflections: 0.758
• Goodness-of-fit parameter for significantly intense reflections: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No