Information card for entry 2222796

Structure parameters

• Chemical name: (<i>E</i>)-1-Phenylethanone semicarbazone
• Formula: C9 H11 N3 O
• Calculated formula: C9 H11 N3 O
• SMILES: CC(=N\NC(=O)N)/c1ccccc1
• Title of publication: (<i>E</i>)-1-Phenylethanone semicarbazone
• Authors of publication: Fun, Hoong-Kun; Yeap, Chin Sing; Padaki, Mahesh; Malladi, Shridhar; Isloor, Arun M
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1807 - o1808
• a: 18.3853 ± 0.0006 Å
• b: 6.6745 ± 0.0002 Å
• c: 7.305 ± 0.0003 Å
• α: 90°
• β: 96.986 ± 0.002°
• γ: 90°
• Cell volume: 889.76 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0859
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes