Information card for entry 2203743

Structure parameters

• Chemical name: Triaqua(2,2'-bipyridine)(thiophene-2,5-dicarboxylato)manganese 4,4'-bipyridine hemisolvate trihydrate
• Formula: C42 H52 Mn2 N6 O20 S2
• Calculated formula: C42 H52 Mn2 N6 O20 S2
• SMILES: c1[n]2[Mn]([n]3c(c2ccc1)cccc3)([OH2])([OH2])([OH2])OC(=O)c1ccc(C(=O)[O-])s1.n1ccc(c2ccncc2)cc1.O.O.O.C(=O)(c1ccc(C(=O)O[Mn]2([n]3ccccc3c3[n]2cccc3)([OH2])([OH2])[OH2])s1)[O-].O.O.O
• Title of publication: Triaqua(2,2'-bipyridine)(thiophene-2,5-dicarboxylato)manganese(II) 4,4'-bipyridine hemisolvate trihydrate
• Authors of publication: Xian-Zhong Sun; Bao-Hui Ye
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 6
• Pages of publication: m878 - m880
• a: 9.172 ± 0.003 Å
• b: 12.014 ± 0.007 Å
• c: 12.597 ± 0.008 Å
• α: 75.15 ± 0.001°
• β: 73.95 ± 0.001°
• γ: 86.79 ± 0.01°
• Cell volume: 1289.3 ± 1.2 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: 0.0551
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes