Information card for entry 7036515

Structure parameters

• Formula: C8 H11 Cl2 Mn N3 O2
• Calculated formula: C8 H11 Cl2 Mn N3 O2
• 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: 11.642 ± 0.002 Å
• b: 19.42 ± 0.004 Å
• c: 11.223 ± 0.002 Å
• α: 90°
• β: 102.1 ± 0.004°
• γ: 90°
• Cell volume: 2481 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0773
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No