Information card for entry 4324203

Structure parameters

• Formula: C16 H14 Cl2 Mo2 N6 O5
• Calculated formula: C16 H14 Cl2 Mo2 N6 O5
• SMILES: c1cccc2c3[n]([nH]cc3)[Mo]([n]12)(=O)(=O)(O[Mo]1([n]2ccccc2c2cc[nH][n]12)(=O)(=O)Cl)Cl
• Title of publication: Chemistry and Catalytic Activity of Molybdenum(VI)-Pyrazolylpyridine Complexes in Olefin Epoxidation. Crystal Structures of Monomeric Dioxo, Dioxo-μ-oxo, and Oxodiperoxo Derivatives
• Authors of publication: Ana C. Coelho; Mariela Nolasco; Salete S. Balula; Margarida M. Antunes; Cláudia C. L. Pereira; Filipe A. Almeida Paz; Anabela A. Valente; Martyn Pillinger; Paulo Ribeiro-Claro; Jacek Klinowski; Isabel S. Gonçalves
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 525 - 538
• a: 7.5738 ± 0.0007 Å
• b: 7.8222 ± 0.0006 Å
• c: 10.1283 ± 0.0008 Å
• α: 69.032 ± 0.004°
• β: 83.84 ± 0.004°
• γ: 73.941 ± 0.004°
• Cell volume: 538.42 ± 0.08 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0274
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections included in the refinement: 0.0562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No