Information card for entry 2217843

Structure parameters

• Chemical name: 2-Hydroxyimino-1-phenylethanone thiosemicarbazone monohydrate
• Formula: C9 H12 N4 O2 S
• Calculated formula: C9 H12 N4 O2 S
• SMILES: S=C(NN=C(C=NO)c1ccccc1)N.O
• Title of publication: 2-Hydroxyimino-1-phenylethanone thiosemicarbazone monohydrate
• Authors of publication: Sarıkavaklı, Nursabah; Babahan, knur; Şahin, Ertan; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o623 - o624
• a: 28.5615 ± 0.0003 Å
• b: 4.6805 ± 0.0003 Å
• c: 22.0977 ± 0.0004 Å
• α: 90°
• β: 127.24 ± 0.02°
• γ: 90°
• Cell volume: 2351.8 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1063
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.134
• Weighted residual factors for all reflections included in the refinement: 0.1543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes