Information card for entry 8102356

Structure parameters

• Formula: C22 H22 N2 O4
• Calculated formula: C22 H22 N2 O4
• SMILES: OC(=O)c1cc(cc(c1)C(=O)O)C.n1ccc(cc1)CCCc1ccncc1
• Title of publication: Crystal structure of 1,3-bi(4-pyridyl)propane - 5-methylbenzene-1,3-dicarboxylic acid (1:1), C13H14N2 · C9H8O4
• Authors of publication: Lu-Fang Ma; Zhao-Lian Yu; Xiao-Yi Yang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 4
• Pages of publication: 463
• a: 9.819 ± 0.0011 Å
• b: 11.4122 ± 0.0013 Å
• c: 17.596 ± 0.002 Å
• α: 90°
• β: 91.065 ± 0.001°
• γ: 90°
• Cell volume: 1971.4 ± 0.4 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0602
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1098
• Weighted residual factors for all reflections included in the refinement: 0.1242
• 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: No