Information card for entry 1553094

Structure parameters

• Formula: C40 H60 Cl2 Mo2 N4 O6
• Calculated formula: C40 H60 Cl2 Mo2 N4 O6
• SMILES: [Mo]12(Cl)(=O)(O[Mo]3(Cl)(O1)(=O)[n]1ccc(cc1c1[n]3ccc(c1)C(C)(C)C)C(C)(C)C)[n]1ccc(cc1c1[n]2ccc(c1)C(C)(C)C)C(C)(C)C.OCC.OCC
• Title of publication: Oxidomolybdenum complexes for acid catalysis using alcohols as solvents and reactants
• Authors of publication: Gomes, Ana C.; Neves, Patrícia; Cunha-Silva, Luís; Valente, Anabela A.; Gonçalves, Isabel S.; Pillinger, Martyn
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 13
• Pages of publication: 5207
• a: 12.2348 ± 0.0008 Å
• b: 14.0396 ± 0.0009 Å
• c: 14.2351 ± 0.001 Å
• α: 92.035 ± 0.003°
• β: 107.553 ± 0.003°
• γ: 104.751 ± 0.003°
• Cell volume: 2237.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0722
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No