Information card for entry 4337836

Structure parameters

• Formula: C8 H7 Mo N3 O5
• Calculated formula: C8 H7 Mo N3 O5
• SMILES: [Mo]123([n]4c(cc[nH]4)c4cccc[n]14)(OO2)(OO3)=O
• Title of publication: Synthesis, Structural Elucidation, and Catalytic Properties in Olefin Epoxidation of the Polymeric Hybrid Material [Mo3O9(2-[3(5)-Pyrazolyl]pyridine)]n.
• Authors of publication: Amarante, Tatiana R.; Neves, Patrícia; Gomes, Ana C.; Nolasco, Mariela M.; Ribeiro-Claro, Paulo; Coelho, Ana C.; Valente, Anabela A.; Paz, Filipe A Almeida; Smeets, Stef; McCusker, Lynne B.; Pillinger, Martyn; Gonçalves, Isabel S
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 5
• Pages of publication: 2652 - 2665
• a: 15.1933 ± 0.0014 Å
• b: 8.43 ± 0.0008 Å
• c: 15.4515 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1979 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No