Information card for entry 7036512

Structure parameters

• Formula: C16 H14 Cl2 Mn N6
• Calculated formula: C16 H14 Cl2 Mn N6
• SMILES: c1cccc2c3cc[nH][n]3[Mn]3([n]12)(Cl)([n]1ccccc1c1cc[nH][n]31)Cl
• 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: 10.562 ± 0.002 Å
• b: 14.818 ± 0.003 Å
• c: 13.274 ± 0.003 Å
• α: 90°
• β: 91.5 ± 0.004°
• γ: 90°
• Cell volume: 2076.8 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No