Information card for entry 2010859

Structure parameters

• Chemical name: 4-Phenylbutan-2-one semicarbazone
• Formula: C11 H15 N3 O
• Calculated formula: C11 H15 N3 O
• SMILES: CC(=N\NC(=O)N)/CCc1ccccc1
• Title of publication: 4-Phenylbutan-2-one semicarbazone
• Authors of publication: Degen, Alexander; Rühl, Stephan; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 4
• Pages of publication: e162 - e163
• a: 14.059 ± 0.001 Å
• b: 7.1282 ± 0.0009 Å
• c: 22.621 ± 0.002 Å
• α: 90°
• β: 94.148 ± 0.001°
• γ: 90°
• Cell volume: 2261 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes