Information card for entry 2239355

Structure parameters

• Chemical name: 2-[2,6-Bis(pyrazin-2-yl)pyridin-4-yl]benzoic acid
• Formula: C20 H13 N5 O2
• Calculated formula: C20 H13 N5 O2
• SMILES: OC(=O)c1ccccc1c1cc(nc(c1)c1cnccn1)c1cnccn1
• Title of publication: 2-[2,6-Bis(pyrazin-2-yl)pyridin-4-yl]benzoic acid
• Authors of publication: Shuai, Ying; Wang, Xiang-Yang; Dai, Jing-Wei; Wu, Jian-Zhong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: o577 - o578
• a: 7.0253 ± 0.0009 Å
• b: 10.907 ± 0.0014 Å
• c: 11.3218 ± 0.0014 Å
• α: 99.345 ± 0.002°
• β: 99.266 ± 0.002°
• γ: 102.513 ± 0.002°
• Cell volume: 818.17 ± 0.18 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: 0.0992
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes