Information card for entry 4345218

Structure parameters

• Formula: C48 H82 Cl2 Mn3 N4 O28
• Calculated formula: C48 H78 Cl2 Mn3 N4 O28
• SMILES: c12c(cc(cc1C=[N]1C(C)(C[O]3[Mn]41(O2)([O]=C(O[Mn]123([O]=C(O4)C)[O]3CC([N]4=Cc5c(c(cc(c5)C)/C=[NH+]/C(CO)(C)C)O[Mn]34([O]=C(O1)C)(OC(=[O]2)C)[OH]C)(C)C)C)[OH]C)C)C)/C=[NH+]/C(CO)(C)C.[O-]Cl(=O)(=O)=O.CO.CO.[O-]Cl(=O)(=O)=O.CO.CO
• Title of publication: Dangling and Hydrolyzed Ligand Arms in [Mn3] and [Mn6] Coordination Assemblies: Synthesis, Characterization, and Functional Activity.
• Authors of publication: Chattopadhyay, Krishna; Craig, Gavin A.; Heras Ojea, María José; Pait, Moumita; Kundu, Animesh; Lee, Junseong; Murrie, Mark; Frontera, Antonio; Ray, Debashis
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 5
• Pages of publication: 2639 - 2652
• a: 8.851 ± 0.0004 Å
• b: 10.3334 ± 0.0005 Å
• c: 19.2498 ± 0.0009 Å
• α: 81.205 ± 0.004°
• β: 77.339 ± 0.002°
• γ: 74.885 ± 0.003°
• Cell volume: 1649.78 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1302
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.799
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No