Information card for entry 4339521

Structure parameters

• Formula: C12 H16 Cl2 Mo2 N8 O5
• Calculated formula: C12 H16 Cl2 Mo2 N8 O5
• SMILES: c1cc[nH][n]1[Mo]([n]1ccc[nH]1)(=O)(=O)(O[Mo]([n]1ccc[nH]1)([n]1ccc[nH]1)(=O)(=O)Cl)Cl
• Title of publication: A highly efficient dioxo(mu-oxo)molybdenum(VI) dimer catalyst for olefin epoxidation.
• Authors of publication: Pereira, Cláudia C L; Balula, Salete S.; Paz, Filipe A Almeida; Valente, Anabela A.; Pillinger, Martyn; Klinowski, Jacek; Gonçalves, Isabel S
• Journal of publication: Inorganic chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 21
• Pages of publication: 8508 - 8510
• a: 12.549 ± 0.003 Å
• b: 11.284 ± 0.002 Å
• c: 16.009 ± 0.003 Å
• α: 90°
• β: 111.72 ± 0.03°
• γ: 90°
• Cell volume: 2106 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0302
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No