Information card for entry 7007486

Structure parameters

• Formula: C11 H14 Mn N4 O8
• Calculated formula: C11 H14 Mn N4 O8
• SMILES: [Mn]12([n]3ccc(cc3)c3ccnc(c3)C)([OH2])([OH2])(ON(=[O]1)=O)ON(=[O]2)=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: 24.007 ± 0.003 Å
• b: 7.2451 ± 0.0009 Å
• c: 19.331 ± 0.002 Å
• α: 90°
• β: 113.671 ± 0.002°
• γ: 90°
• Cell volume: 3079.4 ± 0.6 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No