Information card for entry 2007091

Structure parameters

• Chemical name: 4,4'-Trimethylenedipyridinium (1+) 1,3,5-benzenetricarboxylate (1-)
• Formula: C22 H20 N2 O6
• Calculated formula: C22 H20 N2 O6
• SMILES: [O-]C(=O)c1cc(cc(c1)C(=O)O)C(=O)O.[nH+]1ccc(cc1)CCCc1ccncc1
• Title of publication: A Perforated Molecular Tape in the 1:1 Salt of 4,4'-Trimethylenedipyridine and 1,3,5-Benzenetricarboxylic acid
• Authors of publication: Ferguson, George; Glidewell, Christopher; McManus, Gordon D.; Meehan, Paul R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 418 - 421
• a: 6.7233 ± 0.0008 Å
• b: 8.8573 ± 0.0008 Å
• c: 17.0033 ± 0.0012 Å
• α: 99.151 ± 0.008°
• β: 94.253 ± 0.01°
• γ: 92.019 ± 0.007°
• Cell volume: 995.77 ± 0.17 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 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: 0.0968
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.1227
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No