Information card for entry 4324201

Structure parameters

• Formula: C16 H15 Cl3 Mo N6 O2
• Calculated formula: C16 H15 Cl3 Mo N6 O2
• SMILES: [Mo]1(Cl)(Cl)(=O)(=O)[n]2[nH]ccc2c2[n]1cccc2.[Cl-].[nH]1nc(cc1)c1[nH+]cccc1
• 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: 25.1428 ± 0.0008 Å
• b: 8.263 ± 0.0003 Å
• c: 19.8535 ± 0.0007 Å
• α: 90°
• β: 95.32 ± 0.001°
• γ: 90°
• Cell volume: 4106.9 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No