Information card for entry 2229237

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[aquachloridomanganese(II)]-bis[μ-1,1'-(oxydi-<i>p</i>- phenylene)di-1<i>H</i>-imidazole-κ^2^<i>N</i>^3^:<i>N</i>^3'^]] chloride dimethylformamide monosolvate monohydrate]
• Formula: C39 H39 Cl2 Mn N9 O5
• Calculated formula: C39 H39 Cl2 Mn N9 O5
• SMILES: [Mn]1(Cl)([OH2])[n]2cn(cc2)c2ccc(cc2)Oc2ccc(cc2)n2cc[n](c2)[Mn](Cl)([OH2])([n]2ccn(c3ccc(Oc4ccc(n5cncc5)cc4)cc3)c2)([n]2ccn(c3ccc(Oc4ccc(n5c[n]1cc5)cc4)cc3)c2)[n]1cn(cc1)c1ccc(Oc2ccc(n3ccnc3)cc2)cc1.O=CN(C)C.O.[Cl-].O=CN(C)C.O.[Cl-]
• Title of publication: <i>catena</i>-Poly[[[aquachloridomanganese(II)]-bis[μ-1,1'-(oxydi-<i>p</i>-phenylene)di-1<i>H</i>-imidazole-κ^2^<i>N</i>^3^:<i>N</i>^3'^]] chloride dimethylformamide monosolvate monohydrate]
• Authors of publication: Mu, Xiao-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: m166 - m167
• a: 12.6167 ± 0.0014 Å
• b: 12.6183 ± 0.0014 Å
• c: 13.5274 ± 0.0015 Å
• α: 74.801 ± 0.002°
• β: 69.388 ± 0.002°
• γ: 85.582 ± 0.002°
• Cell volume: 1944.9 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0602
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes