Information card for entry 7055877

Structure parameters

• Formula: C45 H77 Mo2 N7 O12
• Calculated formula: C45 H77 Mo2 N7 O12
• SMILES: [Mo]12([O]=CN(C)C)([N]([N]3[Mo]([O]=CN(C)C)(O2)(=O)(=O)Oc2c(C=3)cc(cc2C(C)(C)C)C(C)(C)C)=Cc2c(c(cc(c2)C(C)(C)C)C(C)(C)C)O1)(=O)=O.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C
• Title of publication: Molybdenum complexes with a μ-O{MoO2}2 core: their synthesis, crystal structure and application as catalysts for the oxidation of bicyclic alcohols using N-based additives
• Authors of publication: Maurya, Mannar R.; Rana, Lata; Avecilla, Fernando
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 2
• Pages of publication: 724
• a: 10.51 ± 0.005 Å
• b: 15.733 ± 0.007 Å
• c: 18.67 ± 0.008 Å
• α: 79.12 ± 0.02°
• β: 74.44 ± 0.02°
• γ: 77.5 ± 0.02°
• Cell volume: 2875 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 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: 0.0929
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1758
• Weighted residual factors for all reflections included in the refinement: 0.2634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MOKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No