Information card for entry 7036514

Structure parameters

• Formula: C24 H28 Mn N6 O8
• Calculated formula: C24 H28 Mn N6 O8
• SMILES: c1[nH][n]2[Mn]3(OC(=O)C)([n]4ccccc4c4cc[nH][n]34)([n]3ccccc3c2c1)OC(=O)C.C(=O)(O)C.C(=O)(C)O
• Title of publication: Reusable manganese compounds containing pyrazole-based ligands for olefin epoxidation reactions.
• Authors of publication: Manrique, Ester; Poater, Albert; Fontrodona, Xavier; Solà, Miquel; Rodríguez, Montserrat; Romero, Isabel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 40
• Pages of publication: 17529 - 17543
• a: 13.439 ± 0.003 Å
• b: 10.422 ± 0.003 Å
• c: 20.069 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2810.9 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.09
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No