Information card for entry 2019426

Structure parameters

• Common name: Trimesic acid‒pyrazine <i>N</i>,<i>N</i>'-dioxide (2/1)
• Chemical name: Benzene-1,3,5-tricarboxylic acid‒pyrazine <i>N</i>,<i>N</i>'-dioxide (2/1)
• Formula: C22 H16 N2 O14
• Calculated formula: C22 H16 N2 O14
• SMILES: c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)O.n1(=O)ccn(=O)cc1.c1(cc(cc(c1)C(=O)O)C(=O)O)C(=O)O
• Title of publication: A supramolecular ladder-like network from trimesic acid and pyrazine <i>N</i>,<i>N</i>'-dioxide
• Authors of publication: Yadav, Vitthal N.; Görbitz, Carl Henrik
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: 43 - 45
• a: 7.9521 ± 0.0002 Å
• b: 8.0939 ± 0.0002 Å
• c: 8.6271 ± 0.0002 Å
• α: 78.621 ± 0.001°
• β: 80.7 ± 0.001°
• γ: 79.769 ± 0.001°
• Cell volume: 531.07 ± 0.02 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes