Information card for entry 1553092

Structure parameters

• Formula: C20 H29 Cl Mo N2 O3
• Calculated formula: C20 H29 Cl Mo N2 O3
• SMILES: c1cc(cc2c3[n](ccc(C(C)(C)C)c3)[Mo](Cl)([n]12)(=O)(=O)OCC)C(C)(C)C
• 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: 10.9605 ± 0.0007 Å
• b: 15.9334 ± 0.001 Å
• c: 13.4384 ± 0.0008 Å
• α: 90°
• β: 112.447 ± 0.002°
• γ: 90°
• Cell volume: 2169 ± 0.2 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0718
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No