Information card for entry 7203609

Structure parameters

• Formula: C27 H36 Mn N4 O13 S
• Calculated formula: C27 H36 Mn N4 O13 S
• SMILES: [Mn]([n]1ccc(cc1)c1ccncc1)([n]1ccc(cc1)c1ccncc1)([OH2])([OH2])([OH2])[OH2].S(=O)(=O)([O-])c1ccc(C(=O)[O-])cc1.O.O.O.O
• 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: 7.1234 ± 0.0005 Å
• b: 18.3038 ± 0.0014 Å
• c: 12.4646 ± 0.0009 Å
• α: 90°
• β: 99.972 ± 0.001°
• γ: 90°
• Cell volume: 1600.6 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No