Information card for entry 2221683

Structure parameters

• Chemical name: (<i>E</i>,<i>E</i>)-1-(2-Hydroxyimino-1-phenylethylidene)semicarbazide monohydrate
• Formula: C9 H12 N4 O3
• Calculated formula: C9 H12 N4 O3
• SMILES: O=C(N/N=C(c1ccccc1)/C=N/O)N.O
• Title of publication: (<i>E</i>,<i>E</i>)-1-(2-Hydroxyimino-1-phenylethylidene)semicarbazide monohydrate
• Authors of publication: Öztürk, Aslı; Babahan, İlknur; Sarıkavaklı, Nursabah; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1059 - o1060
• a: 5.5593 ± 0.0002 Å
• b: 8.2701 ± 0.0003 Å
• c: 12.6193 ± 0.0005 Å
• α: 71.9 ± 0.003°
• β: 89.998 ± 0.005°
• γ: 78.538 ± 0.005°
• Cell volume: 539.29 ± 0.04 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1624
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes