Information card for entry 2230108

Structure parameters

• Chemical name: 1-(Thiophen-2-yl)ethanone thiosemicarbazone
• Formula: C7 H9 N3 S2
• Calculated formula: C7 H9 N3 S2
• SMILES: NC(=S)N/N=C(/c1cccs1)C
• Title of publication: 1-(Thiophen-2-yl)ethanone thiosemicarbazone
• Authors of publication: Gaye, Papa Aly; Sy, Adama; Sarr, Aminata Diassé; Gaye, Mohamed; Besnard, Celine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1168
• a: 9.0037 ± 0.0009 Å
• b: 9.78 ± 0.0009 Å
• c: 12.1428 ± 0.0012 Å
• α: 104.575 ± 0.008°
• β: 103.345 ± 0.008°
• γ: 108.227 ± 0.008°
• Cell volume: 925.52 ± 0.18 ų
• Cell temperature: 140 K
• Ambient diffraction temperature: 140 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: 0.0434
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for all reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.0502
• Weighted residual factors for all reflections included in the refinement: 0.0527
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes