Information card for entry 4324204

Structure parameters

• Formula: C24 H30 Cl2 Mo2 N6 O7
• Calculated formula: C24 H30 Cl2 Mo2 N6 O7
• SMILES: C1OCCC1.O=[Mo]1(Cl)([n]2c(cc[nH]2)c2cccc[n]12)(O[Mo]1([n]2c(cc[nH]2)c2cccc[n]12)(=O)(=O)Cl)=O.C1OCCC1
• 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: 8.4171 ± 0.0003 Å
• b: 14.0198 ± 0.0005 Å
• c: 13.1235 ± 0.0004 Å
• α: 90°
• β: 100.594 ± 0.002°
• γ: 90°
• Cell volume: 1522.26 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No