Information card for entry 2221532

Structure parameters

• Chemical name: 3,4,5-Trihydroxy-<i>N</i>'-(2-hydroxy-5-nitrobenzylidene)benzohydrazide monohydrate
• Formula: C14 H13 N3 O8
• Calculated formula: C14 H13 N3 O8
• SMILES: Oc1ccc(N(=O)=O)cc1/C=N/NC(=O)c1cc(O)c(O)c(O)c1.O
• Title of publication: 3,4,5-Trihydroxy-<i>N</i>'-(2-hydroxy-5-nitrobenzylidene)benzohydrazide monohydrate
• Authors of publication: Abdul Alhadi, Abeer A.; Ali, Hapipah Mohd.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o908
• a: 7.0097 ± 0.0002 Å
• b: 7.838 ± 0.0002 Å
• c: 13.2953 ± 0.0003 Å
• α: 75.597 ± 0.001°
• β: 88.826 ± 0.002°
• γ: 81.929 ± 0.002°
• Cell volume: 700.42 ± 0.03 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.059
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes