Information card for entry 7053313

Structure parameters

• Formula: C48 H40 Mn2 N6 O14 S2
• Calculated formula: C48 H40 Mn2 N6 O14 S2
• SMILES: c1ccc2c3[n]1[Mn]([n]1cccc(c31)cc2)([n]1ccc(cc1)c1cc[n](cc1)[Mn]1([n]2cccc3ccc4ccc[n]1c4c23)(OC(=O)c1cc(S(=O)(=O)[O-])ccc1)([OH2])[OH2])(OC(=O)c1cc(S(=O)(=O)[O-])ccc1)([OH2])[OH2]
• Title of publication: Supramolecular assembly under the control of the chelating ligand for the MnII/bridging ligands/3-sulfobenzoate system and catalytic properties for the disproportionation of hydrogen peroxide
• Authors of publication: Miao, Xiao-He; Zhu, Long-Guan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 11
• Pages of publication: 2403
• a: 13.7428 ± 0.0015 Å
• b: 13.7074 ± 0.0015 Å
• c: 14.2123 ± 0.0015 Å
• α: 90°
• β: 118.334 ± 0.001°
• γ: 90°
• Cell volume: 2356.5 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0473
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No