Information card for entry 7036517

Structure parameters

• Formula: C20 H24 Mn N8 O7
• Calculated formula: C16 H14 Mn N8 O6
• SMILES: [Mn]12(ON(=O)=O)([n]3ccccc3c3[n]1[nH]cc3)([n]1ccccc1c1[n]2[nH]cc1)ON(=O)=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: 12.7494 ± 0.0016 Å
• b: 11.6886 ± 0.0015 Å
• c: 15.753 ± 0.002 Å
• α: 90°
• β: 95.143 ± 0.002°
• γ: 90°
• Cell volume: 2338.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1441
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No