Information card for entry 2220449

Structure parameters

• Chemical name: 1-Benzothiophene-2-carbaldehyde 4-ethylthiosemicarbazone
• Formula: C13 H15 N3 S2
• Calculated formula: C13 H15 N3 S2
• SMILES: CCNC(=S)N/N=C(/c1cc2c(s1)cccc2)C
• Title of publication: 1-Benzothiophene-2-carbaldehyde 4-ethylthiosemicarbazone
• Authors of publication: Kayed, Safa'a Fares; Farina, Yang; Simpson, Jim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o180 - o181
• a: 5.5343 ± 0.0005 Å
• b: 10.9943 ± 0.001 Å
• c: 23.443 ± 0.002 Å
• α: 78.825 ± 0.005°
• β: 88.175 ± 0.005°
• γ: 76.298 ± 0.005°
• Cell volume: 1359.4 ± 0.2 ų
• Cell temperature: 92 ± 2 K
• Ambient diffraction temperature: 92 ± 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: 0.0652
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes