Information card for entry 4317739

Structure parameters

• Formula: C54 H64 Mo6 Ni2 O6 S12
• Calculated formula: C54 H64 Mo6 Ni2 O6 S12
• Title of publication: Molecular Metal Sulfide Cluster Model for Substrate Binding to Oil-Refinery Hydrodesulfurization Catalysts
• Authors of publication: Konrad Herbst; Magda Monari; Michael Brorson
• Journal of publication: Inorganic Chemistry
• Year of publication: 2002
• Journal volume: 41
• Pages of publication: 1336 - 1338
• a: 10.0275 ± 0.0007 Å
• b: 17.088 ± 0.001 Å
• c: 18.795 ± 0.001 Å
• α: 99.412 ± 0.002°
• β: 90.945 ± 0.002°
• γ: 91.768 ± 0.002°
• Cell volume: 3174.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2227
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.2002
• Weighted residual factors for all reflections included in the refinement: 0.2647
• Goodness-of-fit parameter for all reflections included in the refinement: 0.926
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No