Information card for entry 7007488

Structure parameters

• Formula: C22 H22 Mn N4 O8
• Calculated formula: C22 H22 Mn N4 O8
• SMILES: c12cc(cc[n]2[Mn]2(OC1=O)([OH2])([n]1c(cc(cc1)c1ccncc1)C(=O)O2)[OH2])c1ccncc1.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: 19.3775 ± 0.001 Å
• b: 7.6358 ± 0.0004 Å
• c: 15.1202 ± 0.0007 Å
• α: 90°
• β: 93.305 ± 0.001°
• γ: 90°
• Cell volume: 2233.5 ± 0.19 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0391
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.086
• 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: No