Information card for entry 2213052

Structure parameters

• Chemical name: (E)-1-(4-Hydroxybenzylidene)semicarbazide hemihydrate
• Formula: C8 H10 N3 O2.5
• Calculated formula: C8 H10 N3 O2.5
• SMILES: Oc1ccc(cc1)/C=N/NC(=O)N.O
• Title of publication: (<i>E</i>)-1-(4-Hydroxybenzylidene)semicarbazide hemihydrate
• Authors of publication: Tai, Xi-Shi; Hao, Ming-Yang; Yin, Jie; Liang, Zu-Pei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1725 - o1726
• a: 6.967 ± 0.004 Å
• b: 7.112 ± 0.004 Å
• c: 20.161 ± 0.012 Å
• α: 93.934 ± 0.009°
• β: 94.681 ± 0.01°
• γ: 111.564 ± 0.01°
• Cell volume: 920.7 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0968
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.147
• Weighted residual factors for all reflections included in the refinement: 0.179
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes