Information card for entry 4310171

Structure parameters

• Formula: C22 H20 Br Mn N2 O8
• Calculated formula: C22 H20 Br Mn N2 O8
• SMILES: Br[Mn]12([N]3=C(OC[C@H]3C(=O)OC)c3c(cccc3)O2)Oc2c(cccc2)C2=[N]1[C@@H](CO2)C(=O)OC.Br[Mn]12([N]3=C(OC[C@@H]3C(=O)OC)c3c(cccc3)O2)Oc2c(cccc2)C2=[N]1[C@H](CO2)C(=O)OC
• Title of publication: Stereochemical Influence of the Ligand on the Structure of Manganese Complexes: Implications for Catalytic Epoxidations
• Authors of publication: Meenal D. Godbole; Anna C. G. Hotze; Ronald Hage; Allison M. Mills; Huub Kooijman; Anthony L. Spek; Elisabeth Bouwman
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 9253 - 9266
• a: 12.057 ± 0.002 Å
• b: 12.321 ± 0.002 Å
• c: 15.871 ± 0.002 Å
• α: 90°
• β: 107.89 ± 0.02°
• γ: 90°
• Cell volume: 2243.7 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.0329
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No