Information card for entry 2235621

Structure parameters

• Common name: butane-1,4-diyl dinicotinate
• Chemical name: Butane-1,4-diyl bis(pyridine-3-carboxylate)
• Formula: C16 H16 N2 O4
• Calculated formula: C16 H16 N2 O4
• SMILES: O=C(c1cccnc1)OCCCCOC(=O)c1cccnc1
• Title of publication: Butane-1,4-diyl bis(pyridine-3-carboxylate)
• Authors of publication: Vallejos, Javier; Brito, Iván; Cárdenas, Alejandro; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2007
• a: 6.7186 ± 0.001 Å
• b: 7.6942 ± 0.0012 Å
• c: 8.2462 ± 0.0013 Å
• α: 65.29 ± 0.011°
• β: 75.499 ± 0.012°
• γ: 68.207 ± 0.011°
• Cell volume: 357.28 ± 0.1 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: 0.0465
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes