Information card for entry 2234984

Structure parameters

• Chemical name: (1<i>E</i>,2<i>E</i>)-2-Methyl-3-phenylacrylaldehyde thiosemicarbazone
• Formula: C11 H13 N3 S
• Calculated formula: C11 H13 N3 S
• SMILES: S=C(N/N=C/C(=C/c1ccccc1)/C)N
• Title of publication: (1<i>E</i>,2<i>E</i>)-2-Methyl-3-phenylacrylaldehyde thiosemicarbazone
• Authors of publication: Mendoza-Meroño, Rafael; García-Granda, Santiago
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1840
• a: 10.9165 ± 0.0005 Å
• b: 7.815 ± 0.0003 Å
• c: 28.039 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2392.08 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes