Information card for entry 7215931

Structure parameters

• Common name: BPO.4-hydroxybenzoic acid
• Formula: C17 H14 N2 O4
• Calculated formula: C17 H14 N2 O4
• SMILES: n1(=O)ccc(c2ccncc2)cc1.Oc1ccc(cc1)C(=O)O
• 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: 6.4902 ± 0.0017 Å
• b: 7.288 ± 0.002 Å
• c: 16.056 ± 0.003 Å
• α: 88.34 ± 0.02°
• β: 78.438 ± 0.019°
• γ: 73.56 ± 0.03°
• Cell volume: 713.3 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1789
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No