Information card for entry 1517610

Structure parameters

• Formula: C13 H11 N3 O10
• Calculated formula: C13 H11 N3 O10
• SMILES: [nH+]1c(cc(cc1c1cc(cc[nH+]1)C(=O)O)C(=O)O)C(=O)[O-].N(=O)(=O)[O-].O
• Title of publication: Acid directed in situ oxidation and decarboxylation of 4,4',6,6'- tetra-methyl-2,2'-bipyridine: Synthesis and structural characterisation of 4,4',6-tri-carboxy-2,2'-bipyridine and its copper(II) coordination polymer
• Authors of publication: Niamh R. Kelly; Sandrine Goetz; Chris S. Hawes; Paul E. Kruger
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 403
• Pages of publication: 102 - 109
• a: 9.0411 ± 0.0007 Å
• b: 25.089 ± 0.0019 Å
• c: 6.5439 ± 0.0005 Å
• α: 90°
• β: 95.672 ± 0.002°
• γ: 90°
• Cell volume: 1477.1 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.0962
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.214
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No