Information card for entry 4311470

Structure parameters

• Formula: C22 H23 Mn N2 O6
• Calculated formula: C22 H23 Mn N2 O6
• SMILES: [Mn]123([O]=C(O1)C)(Oc1ccccc1C1OCCC[N]2=1)Oc1ccccc1C1OCCC[N]3=1
• Title of publication: Synthesis, Structure, and Catalytic Properties of VIV, MnIII, MoVI, and UVI Complexes Containing Bidentate (N, O) Oxazine and Oxazoline Ligands
• Authors of publication: Karuppasamy Kandasamy; Harkesh B. Singh; Ray J. Butcher; Jerry P. Jasinski
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 5704 - 5713
• a: 14.134 ± 0.008 Å
• b: 9.851 ± 0.01 Å
• c: 15.474 ± 0.015 Å
• α: 90°
• β: 107.872 ± 0.017°
• γ: 90°
• Cell volume: 2051 ± 3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.1167
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.1869
• Weighted residual factors for all reflections included in the refinement: 0.2185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No