Information card for entry 2208569

Structure parameters

• Chemical name: (E)-4-(Isonicotinoylhydrazono)pentanoic acid monohydrate
• Formula: C11 H15 N3 O4
• Calculated formula: C11 H15 N3 O4
• SMILES: O=C(N/N=C(C)/CCC(=O)O)c1ccncc1.O
• Title of publication: (<i>E</i>)-4-(Isonicotinoylhydrazono)pentanoic acid monohydrate
• Authors of publication: Yong-Tao Wang; Gui-Mei Tang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: o1469 - o1470
• a: 9.7834 ± 0.0014 Å
• b: 12.4798 ± 0.0017 Å
• c: 10.0924 ± 0.0015 Å
• α: 90°
• β: 92.447 ± 0.003°
• γ: 90°
• Cell volume: 1231.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1174
• Residual factor for significantly intense reflections: 0.0797
• Weighted residual factors for significantly intense reflections: 0.1693
• Weighted residual factors for all reflections included in the refinement: 0.1849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.233
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes