Information card for entry 7215933

Structure parameters

• Common name: BPO.4-hydroxybenzoic acid.H2O
• Formula: C17 H16 N2 O5
• Calculated formula: C17 H16 N2 O5
• SMILES: Oc1ccc(cc1)C(=O)O.O=n1ccc(c2ccncc2)cc1.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: 6.8052 ± 0.0004 Å
• b: 9.9004 ± 0.0007 Å
• c: 12.1414 ± 0.001 Å
• α: 111.542 ± 0.007°
• β: 93.418 ± 0.006°
• γ: 98.055 ± 0.006°
• Cell volume: 747.87 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0458
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No