Information card for entry 7215934

Structure parameters

• Common name: BPO.p-coumaric acid
• Formula: C19 H16 N2 O4
• Calculated formula: C19 H16 N2 O4
• SMILES: OC(=O)/C=C/c1ccc(O)cc1.n1(=O)ccc(c2ccncc2)cc1
• Title of publication: Comparison of pyridyl and pyridyl N-oxide groups as acceptor in hydrogen bonding with carboxylic acid
• Authors of publication: Saraswatula, Viswanadha G.; Bhat, Mukhtar A.; Gurunathan, Pradeep Kumar; Saha, Binoy K.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 22
• Pages of publication: 4715
• a: 7.6894 ± 0.0005 Å
• b: 19.34 ± 0.001 Å
• c: 10.691 ± 0.0006 Å
• α: 90°
• β: 101.843 ± 0.005°
• γ: 90°
• Cell volume: 1556.05 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No