Information card for entry 2212962

Structure parameters

• Chemical name: 4-[3-(4-Pyridyl)propyl]pyridinium trihydrogen pyromellitate
• Formula: C23 H20 N2 O8
• Calculated formula: C23 H20 N2 O8
• SMILES: c1cc(ccn1)CCCc1cc[nH+]cc1.c1(c(cc(c(c1)C(=O)[O-])C(=O)O)C(=O)O)C(=O)O
• Title of publication: 4-[3-(4-Pyridyl)propyl]pyridinium trihydrogen pyromellitate
• Authors of publication: Knapp, Warren R.; LaDuca, Robert L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1987 - o1989
• a: 4.3743 ± 0.0007 Å
• b: 39.127 ± 0.006 Å
• c: 11.897 ± 0.002 Å
• α: 90°
• β: 98.609 ± 0.003°
• γ: 90°
• Cell volume: 2013.3 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0971
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes