Information card for entry 7053312

Structure parameters

• Formula: C29 H28 Mn N4 O9 S
• Calculated formula: C29 H28 Mn N4 O9 S
• SMILES: [Mn]1(OC(=O)c2cc(S(=O)(=O)[O-])ccc2)([OH2])([OH2])([OH2])[n]2cccc3ccc4ccc[n]1c4c23.O.n1ccc(cc1)c1ccncc1
• 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: 7.4415 ± 0.0008 Å
• b: 20.268 ± 0.002 Å
• c: 10.2404 ± 0.0011 Å
• α: 90°
• β: 107.609 ± 0.001°
• γ: 90°
• Cell volume: 1472.1 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No