Information card for entry 2016087

Structure parameters

• Chemical name: trans-3-(3-pyridyl)acrylic acid
• Formula: C8 H7 N O2
• Calculated formula: C8 H7 N O2
• SMILES: n1cc(/C=C/C(=O)O)ccc1
• Title of publication: Hydrogen-bonded networks in <i>trans</i>-3-(3-pyridyl)acrylic acid and <i>rctt</i>-3,3'-(3,4-dicarboxycyclobutane-1,2-diyl)dipyridinium dichloride
• Authors of publication: Alexander Briceño; Reinaldo Atencio; Raquel Gil; Alejandra Nobrega
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: o441 - o444
• a: 3.8205 ± 0.0006 Å
• b: 15.986 ± 0.002 Å
• c: 11.608 ± 0.0012 Å
• α: 90°
• β: 90.546 ± 0.011°
• γ: 90°
• Cell volume: 708.92 ± 0.16 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0666
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes