Information card for entry 8106823

Structure parameters

• Formula: C25 H23 N5 O4
• Calculated formula: C25 H23 N5 O4
• SMILES: O.c1ncc(cn1)c1ccncc1.c1cc(ccn1)c1ccncc1.c1c(cc(cc1O)O)O
• Title of publication: Crystal structure of 5-(4-pyridyl)pyrimidine–4,4′-bipyridine–1,3,5-benzenetriol–water (1:1:1:1), C25H23N5O4
• Authors of publication: Xu, Wen-Jun; Qi, De-Qiang; You, Jin-Zong; Wang, Xue-Jie; Zhang, Yi-Ping; Hu, Fei-Fei; Bian, Jia-Ying; Yang, Chun-Xia; Huang, Juan
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 1
• Pages of publication: 195 - 197
• a: 8.157 ± 0.002 Å
• b: 9.262 ± 0.002 Å
• c: 15.465 ± 0.004 Å
• α: 87.887 ± 0.004°
• β: 89.803 ± 0.004°
• γ: 72.727 ± 0.004°
• Cell volume: 1114.9 ± 0.5 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: 0.1177
• Residual factor for significantly intense reflections: 0.0755
• Weighted residual factors for significantly intense reflections: 0.1653
• Weighted residual factors for all reflections included in the refinement: 0.184
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No