Information card for entry 2225626

Structure parameters

• Chemical name: Propane-1,3-diyl bis(pyridine-3-carboxylate)
• Formula: C15 H14 N2 O4
• Calculated formula: C15 H14 N2 O4
• SMILES: O(C(=O)c1cnccc1)CCCOC(=O)c1cnccc1
• Title of publication: Propane-1,3-diyl bis(pyridine-3-carboxylate)
• Authors of publication: Brito, Iván; Vallejos, Javier; Bolte, Michael; López-Rodríguez, Matías
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: o792
• a: 4.4797 ± 0.0011 Å
• b: 10.911 ± 0.003 Å
• c: 14.842 ± 0.004 Å
• α: 104.41 ± 0.02°
• β: 95.9 ± 0.02°
• γ: 100.9 ± 0.02°
• Cell volume: 681.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1686
• Residual factor for significantly intense reflections: 0.1087
• Weighted residual factors for significantly intense reflections: 0.2511
• Weighted residual factors for all reflections included in the refinement: 0.2762
• Goodness-of-fit parameter for all reflections included in the refinement: 1.488
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes