Information card for entry 7020938

Structure parameters

• Formula: C64 H92 Mn3 N2 O21
• Calculated formula: C64 H92 Mn3 N2 O21
• SMILES: [Mn]1234([OH][Mn]567([O]1C)Oc1c(cc(cc1C(C)(C)c1ccccc1)C(C)(C)c1ccccc1)C[N]6(CC(=O)O7)CC(=O)O5)Oc1c(cc(cc1C(C)(C)c1ccccc1)C(C)(C)c1ccccc1)C[N]3(CC(=O)O4)CC(=O)O2.[Mn]([OH2])([OH2])([OH2])([OH]C)([OH]C)[OH]C.OC.O.OC
• Title of publication: Ligand displacement for fixing manganese: relevance to cellular metal ion transport and synthesis of polymeric coordination complexes.
• Authors of publication: Sanchez-Ballester, Noelia M; Shrestha, Lok Kumar; Elsegood, Mark R. J.; Schmitt, Wolfgang; Ariga, Katsuhiko; Anson, Christopher E.; Hill, Jonathan P.; Powell, Annie K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 8
• Pages of publication: 2779 - 2785
• a: 13.172 ± 0.003 Å
• b: 15.897 ± 0.003 Å
• c: 19.059 ± 0.004 Å
• α: 70.363 ± 0.004°
• β: 83.939 ± 0.004°
• γ: 67.134 ± 0.003°
• Cell volume: 3461.9 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1827
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1548
• Weighted residual factors for all reflections included in the refinement: 0.2054
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No