Information card for entry 7215929

Structure parameters

• Common name: TBPO.4-hydroxybenzoic acid
• Formula: C20 H20 N2 O4
• Calculated formula: C20 H20 N2 O4
• SMILES: OC(=O)c1ccc(O)cc1.n1ccc(cc1)CCCc1ccn(=O)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: 6.2766 ± 0.0009 Å
• b: 7.8957 ± 0.0013 Å
• c: 17.992 ± 0.003 Å
• α: 100.669 ± 0.013°
• β: 93.653 ± 0.012°
• γ: 95.958 ± 0.013°
• Cell volume: 868.4 ± 0.2 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: 0.1378
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.2071
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No