Information card for entry 4328669

Structure parameters

• Formula: C72 H100 Mo8 N8 O26
• Calculated formula: C72 H100 Mo8 N8 O26
• SMILES: c1cc(cc2c3cc(cc[n]3[Mo]([n]12)(O[Mo]1([n]2ccc(cc2c2[n]1ccc(c2)C(C)(C)C)C(C)(C)C)(=O)(=O)O)(O[Mo]1(O[Mo]2(=O)([OH]1[Mo]1([OH]2[Mo](O1)(=O)(=O)O[Mo]1([n]2ccc(cc2c2cc(cc[n]12)C(C)(C)C)C(C)(C)C)(=O)(=O)O[Mo]1([n]2ccc(cc2c2[n]1ccc(c2)C(C)(C)C)C(C)(C)C)(=O)(=O)O)(=O)=O)=O)(=O)=O)(=O)=O)C(C)(C)C)C(C)(C)C
• Title of publication: An Octanuclear Molybdenum(VI) Complex Containing Coordinatively Bound 4,4'-di-tert-Butyl-2,2'-Bipyridine, [Mo8O22(OH)4(di-tBu-bipy)4]: Synthesis, Structure, and Catalytic Epoxidation of Bio-Derived Olefins
• Authors of publication: Tatiana R. Amarante; Patrícia Neves; Cátia Tomé; Marta Abrantes; Anabela A. Valente; Filipe A. Almeida Paz; Martyn Pillinger; Isabel S. Gonçalves
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 3666 - 3676
• a: 12.9 ± 0.02 Å
• b: 13.111 ± 0.018 Å
• c: 13.46 ± 0.02 Å
• α: 65.98 ± 0.04°
• β: 85.61 ± 0.05°
• γ: 84.51 ± 0.05°
• Cell volume: 2068 ± 5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3317
• Residual factor for significantly intense reflections: 0.0995
• Weighted residual factors for significantly intense reflections: 0.2051
• Weighted residual factors for all reflections included in the refinement: 0.3114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No