Information card for entry 7043029

Structure parameters

• Formula: C77 H105 Mo3 N7 O12
• Calculated formula: C77 H105 Mo3 N7 O12
• SMILES: [Mo]123(O[Mo]45(O[Mo]67(O2)(=O)Oc2c(cc(cc2C[NH]7C[C@H](O6)c2ccccc2)C(C)(C)C)C(C)(C)C)(=O)Oc2c(cc(cc2C[NH]5C[C@H](O4)c2ccccc2)C(C)(C)C)C(C)(C)C)(=O)Oc2c(cc(cc2C[NH]3C[C@H](O1)c1ccccc1)C(C)(C)C)C(C)(C)C.N#CC.N#CC.N#CC.N#CC.[Mo]123(O[Mo]45(O[Mo]67(O2)(=O)Oc2c(cc(cc2C[NH]7C[C@@H](O6)c2ccccc2)C(C)(C)C)C(C)(C)C)(=O)Oc2c(cc(cc2C[NH]5C[C@@H](O4)c2ccccc2)C(C)(C)C)C(C)(C)C)(=O)Oc2c(cc(cc2C[NH]3C[C@@H](O1)c1ccccc1)C(C)(C)C)C(C)(C)C.N#CC.N#CC.N#CC.N#CC
• Title of publication: Syntheses and catalytic oxotransfer activities of oxo molybdenum(vi) complexes of a new aminoalcohol phenolate ligand
• Authors of publication: Hossain, M. K.; Haukka, M.; Sillanpää, R.; Hrovat, D. A.; Richmond, M. G.; Nordlander, E.; Lehtonen, A.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 16.2838 ± 0.0006 Å
• b: 17.5789 ± 0.0006 Å
• c: 17.7316 ± 0.0009 Å
• α: 96.555 ± 0.002°
• β: 114.126 ± 0.002°
• γ: 112.706 ± 0.002°
• Cell volume: 4044.3 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No