Information card for entry 7215927

Structure parameters

• Common name: TBPO.4-nitrobenzoic acid
• Formula: C27 H24 N4 O9
• Calculated formula: C27 H24 N4 O9
• SMILES: OC(=O)c1ccc(cc1)N(=O)=O.O=n1ccc(cc1)CCCc1ccncc1.c1(ccc(N(=O)=O)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: 7.341 ± 0.0005 Å
• b: 7.4478 ± 0.0004 Å
• c: 24.44 ± 0.003 Å
• α: 96.237 ± 0.007°
• β: 90.714 ± 0.007°
• γ: 103.836 ± 0.005°
• Cell volume: 1288.8 ± 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: 0.154
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1421
• 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