Information card for entry 2230818

Structure parameters

• Chemical name: Butane-1,4-diyl bis(pyridine-4-carboxylate)
• Formula: C16 H16 N2 O4
• Calculated formula: C16 H16 N2 O4
• SMILES: O=C(c1ccncc1)OCCCCOC(=O)c1ccncc1
• Title of publication: Butane-1,4-diyl bis(pyridine-4-carboxylate)
• Authors of publication: Muthukumaran, J.; Karthikeyan, S.; Satheesh, G.; Manimaran, Bala.; Krishna, R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1803
• a: 7.8519 ± 0.0005 Å
• b: 10.5284 ± 0.0006 Å
• c: 8.9121 ± 0.0004 Å
• α: 90°
• β: 91.77 ± 0.005°
• γ: 90°
• Cell volume: 736.39 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0742
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes