Information card for entry 7007487

Structure parameters

• Formula: C26 H30 Cl2 Mn N6 O10
• Calculated formula: C26 H30 Cl2 Mn N6 O10
• SMILES: c1cc(cc[n]1[Mn]([n]1ccc(cc1)c1ccnc(c1)C)([N]#CC)([N]#CC)([OH2])[OH2])c1cc(ncc1)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: A new 2-carboxylate-substituted 4,4'-bipyridine ligand: coordination chemistry of 4,4'-bipyridine-2-carboxylic acid and its synthetic intermediate 2-methyl-4,4'-bipyridine.
• Authors of publication: Chen, Chun-Long; Ellsworth, Joseph M.; Goforth, Andrea M.; Smith, Mark D.; Su, Cheng-Yong; Zur Loye, Hans-Conrad
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 44
• Pages of publication: 5278 - 5286
• a: 11.152 ± 0.0008 Å
• b: 13.1262 ± 0.0009 Å
• c: 11.6168 ± 0.0008 Å
• α: 90°
• β: 112.855 ± 0.001°
• γ: 90°
• Cell volume: 1567 ± 0.19 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No