Information card for entry 7203608

Structure parameters

• Formula: C34 H34 Mn N4 O14 S2
• Calculated formula: C34 H34 Mn N4 O14 S2
• SMILES: c1cc(cc[n]1[Mn]([OH2])([OH2])([n]1ccc(cc1)c1ccncc1)([OH2])[OH2])c1ccncc1.[O-]S(=O)(=O)c1ccc(C(=O)O)cc1.OC(=O)c1ccc(S(=O)(=O)[O-])cc1
• Title of publication: Monodentate function of the 4,4?-bipyridine that systematically occurs in the 4-sulfobenzoate manganese(ii) complexes: syntheses, crystal structures, and properties
• Authors of publication: Zhang, Li-Ping; Zhu, Long-Guan
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 11
• Pages of publication: 815
• a: 7.5821 ± 0.0007 Å
• b: 7.7098 ± 0.0007 Å
• c: 16.7833 ± 0.0016 Å
• α: 92.261 ± 0.002°
• β: 93.43 ± 0.002°
• γ: 110.97 ± 0.001°
• Cell volume: 912.52 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0651
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No