Information card for entry 4301526

Structure parameters

• Formula: C86 H90 Mn4 N4 O16
• Calculated formula: C86 H90 Mn4 N4 O16
• SMILES: c12c(cc(C)cc1C[N]1(C)CC[N]3([Mn]451(O2)[O](c1c(cc(C)cc1C)C3)[Mn]1([O]=C(O4)c2ccccc2)(OC(=[O]5)c2ccccc2)[O]=C(O[Mn]23([O]4c5c(C[N]6(CC[N]7(Cc8c(c(C)cc(C)c8)O[Mn]467([O]=C(O2)c2ccccc2)OC(=[O]3)c2ccccc2)C)C)cc(C)cc5C)[O]=C(O1)c1ccccc1)c1ccccc1)C)C
• Title of publication: Tetra-, Tri-, and Mononuclear Manganese(II/III) Complexes of a Phenol-Based N2O2 Capping Ligand: Use of Carboxylates as Ancillary Ligands in Tuning the Nuclearity of the Complexes
• Authors of publication: Debdas Mandal; Pabitra Baran Chatterjee; Shubhajit Bhattacharya; Ki-Young Choi; Rodolphe Clérac; Muktimoy Chaudhury
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 1826 - 1835
• a: 11.9415 ± 0.0008 Å
• b: 20.3663 ± 0.0014 Å
• c: 17.0596 ± 0.0012 Å
• α: 90°
• β: 101.058 ± 0.002°
• γ: 90°
• Cell volume: 4071.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1908
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.1377
• Weighted residual factors for all reflections included in the refinement: 0.1931
• Goodness-of-fit parameter for all reflections included in the refinement: 0.958
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No