Information card for entry 4317740

Structure parameters

• Formula: C60 H64 Mo6 N2 Ni2 O6 S10
• Calculated formula: C60 H64 Mo6 N2 Ni2 O6 S10
• SMILES: c1cc(cc[n]1[Ni]12345[S]6[Mo]789%10%11%12%133([S]2[Mo]23%14%15%16%1747([S]1[Mo]147%18568%14([cH]5[c]%18([cH]7[cH]4[cH]15)C)[S]%12%15)[cH]1[c]%17([cH]%16[cH]3[cH]21)C)[cH]1[c]%13([cH]%11[cH]%10[cH]91)C)c1cc[n](cc1)[Ni]12345[S]6[Mo]789%10%11%12%133([cH]3[c]%11([cH]9[cH]8[cH]73)C)[S]2[Mo]23789%114%12([S]1[Mo]14%12%1456%13%11([S]%102)[cH]2[c]%14([cH]%12[cH]4[cH]12)C)[cH]1[c]9([cH]8[cH]7[cH]31)C.O=S(=O)([O-])c1ccc(C)cc1.O=S(=O)([O-])c1ccc(C)cc1
• 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: 14.762 ± 0.004 Å
• b: 13.647 ± 0.004 Å
• c: 17.469 ± 0.006 Å
• α: 90°
• β: 105.717 ± 0.01°
• γ: 90°
• Cell volume: 3387.7 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.161
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 0.746
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No