Information card for entry 7111658

Structure parameters

• Formula: C54 H70 Cl2 Mn N6 O28
• Calculated formula: C54 H42 Cl2 Mn N6 O28
• SMILES: [Mn]([n]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)C(=O)[O-])([n]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)C(=O)[O-])([OH2])([OH2])([OH2])[OH2].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].OC(=O)c1ccc(C[n+]2ccc(c3ccncc3)cc2)cc1.O.O.O.O.O.O.O.O.O.O
• Title of publication: Conformational and photosensitive adjustment of the 4,4′-bipyridinium in Mn(ii) coordination complexes
• Authors of publication: Jin, Xu-Hui; Sun, Jian-Ke; Xu, Xi-Ming; Li, Zhao-Hui; Zhang, Jie
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 26
• Pages of publication: 4695 - 4697
• a: 18.076 ± 0.006 Å
• b: 18.275 ± 0.006 Å
• c: 18.908 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6246 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.11
• Residual factor for significantly intense reflections: 0.0892
• Weighted residual factors for significantly intense reflections: 0.2361
• Weighted residual factors for all reflections included in the refinement: 0.2647
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No