Information card for entry 4327217

Structure parameters

• Formula: C22 H50 F18 Mn2 N6 O4 P3
• Calculated formula: C22 H50 Mn2 N6 O4
• SMILES: C[C@H]1C[N]23CC[N]4(CC[N](CC2)(C)[Mn]25634[Mn]34([N]7(C[C@H](C)[OH]2)CC[N]3(CC[N]4(CC7)C)C)([OH]1)(O5)O6)C
• Title of publication: Dinuclear Manganese Complexes Containing Chiral 1,4,7-Triazacyclononane-Derived Ligands and Their Catalytic Potential for the Oxidation of Olefins, Alkanes, and Alcohols
• Authors of publication: Vladimir B. Romakh; Bruno Therrien; Georg Süss-Fink; Georgiy B. Shul'pin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 1315 - 1331
• a: 18.8838 ± 0.001 Å
• b: 18.8838 ± 0.001 Å
• c: 12.5586 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4478.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 75
• Hermann-Mauguin space group symbol: P 4
• Hall space group symbol: P 4
• Residual factor for all reflections: 0.1644
• Residual factor for significantly intense reflections: 0.1185
• Weighted residual factors for significantly intense reflections: 0.2865
• Weighted residual factors for all reflections included in the refinement: 0.3169
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No