Information card for entry 2230889

Structure parameters

• Chemical name: 1,1'-[(5-Hydroxymethyl-1,3-phenylene)bis(methylene)]dipyridin-4(1<i>H</i>)-one monohydrate
• Formula: C19 H20 N2 O4
• Calculated formula: C19 H20 N2 O4
• SMILES: n1(Cc2cc(CO)cc(c2)Cn2ccc(=O)cc2)ccc(=O)cc1.O
• Title of publication: 1,1'-[(5-Hydroxymethyl-1,3-phenylene)bis(methylene)]dipyridin-4(1<i>H</i>)-one monohydrate
• Authors of publication: Fernandes, José A.; Lago, Manuela E. L.; Silva, Sandrina; Tomé, João P. C.; Cavaleiro, José A. S.; Almeida Paz, Filipe A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: o1859 - o1860
• a: 12.2215 ± 0.0008 Å
• b: 14.1521 ± 0.001 Å
• c: 10.3326 ± 0.0007 Å
• α: 90°
• β: 114.72 ± 0.003°
• γ: 90°
• Cell volume: 1623.4 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes