Information card for entry 2016835

Structure parameters

• Chemical name: Hydroxonium hydrate tris(2,4,6-triamino-1,3,5-triazin-1-ium) bis[bis(pyridine-2,6-dicarboxylato)manganate(II/III)] hydroxide pyridine-2,6-dicarboxylic acid solvate pentahydrate
• Formula: C44 H54 Mn2 N23 O28
• Calculated formula: C44 H54 Mn2 N23 O28
• Title of publication: Hydroxonium hydrate tris(2,4,6-triamino-1,3,5-triazin-1-ium) bis[bis(pyridine-2,6-dicarboxylato)manganate(II/III)] hydroxide pyridine-2,6-dicarboxylic acid solvate pentahydrate
• Authors of publication: Aghabozorg, Hossein; Derikvand, Zohreh; Olmstead, Marilyn M.; Attar Gharamaleki, Jafar
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: m372 - m374
• a: 27.1406 ± 0.0016 Å
• b: 23.1672 ± 0.0013 Å
• c: 9.7838 ± 0.0006 Å
• α: 90°
• β: 108.819 ± 0.003°
• γ: 90°
• Cell volume: 5822.9 ± 0.6 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0819
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.1878
• Weighted residual factors for all reflections included in the refinement: 0.1893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.332
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes