Information card for entry 2219589

Structure parameters

• Common name: Betaine Manganese Bromide
• Chemical name: catena-Poly[[manganese(II)-tris(μ-betaine-κ^2^<i>O</i>:<i>O</i>')] tetrabromidomanganese(IV)]
• Formula: C15 H33 Br4 Mn2 N3 O6
• Calculated formula: C15 H33 Br4 Mn2 N3 O6
• SMILES: [Mn]12[O]=C(C[N+](C)(C)C)O[Mn]([O]=C(O1)C[N+](C)(C)C)([O]=C(O2)C[N+](C)(C)C)(OC(=O)C[N+](C)(C)C)(OC(=O)C[N+](C)(C)C)OC(=O)C[N+](C)(C)C.[Mn](Br)(Br)([Br-])[Br-].[Mn](Br)(Br)([Br-])[Br-]
• Title of publication: <i>catena</i>-Poly[[manganese(II)-tris(μ-betaine-κ^2^<i>O</i>:<i>O</i>')] tetrabromidomanganate(IV)
• Authors of publication: Kocadag, Maria; Fleck, Michel; Bohatý, Ladislav
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: m1273 - m1274
• a: 9.14 ± 0.002 Å
• b: 12.7 ± 0.002 Å
• c: 12.871 ± 0.003 Å
• α: 66.557 ± 0.006°
• β: 86.063 ± 0.007°
• γ: 89.249 ± 0.007°
• Cell volume: 1367.3 ± 0.5 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: 0.0958
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes