Information card for entry 4337837

Structure parameters

• Formula: C16 H16 Cl4 Mo N6
• Calculated formula: C16 H16 Cl4 Mo N6
• SMILES: [Mo](Cl)(Cl)([Cl-])[Cl-].[nH]1nc(cc1)c1[nH+]cccc1.[nH]1nc(cc1)c1[nH+]cccc1
• 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: 7.1856 ± 0.0003 Å
• b: 8.2553 ± 0.0003 Å
• c: 16.9444 ± 0.0006 Å
• α: 89.786 ± 0.002°
• β: 83.593 ± 0.002°
• γ: 84.279 ± 0.002°
• Cell volume: 993.85 ± 0.07 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: 0.0776
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1764
• Weighted residual factors for all reflections included in the refinement: 0.1914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No