Information card for entry 2211612

Structure parameters

• Chemical name: 4-(Methylsulfanyl)benzaldehyde thiosemicarbazone
• Formula: C9 H11 N3 S2
• Calculated formula: C9 H11 N3 S2
• SMILES: S=C(N)N/N=C/c1ccc(SC)cc1
• Title of publication: 4-(Methylsulfanyl)benzaldehyde thiosemicarbazone
• Authors of publication: Yathirajan, H. S.; Bindya, S.; Narayana, B.; Sarojini, B. K.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 12
• Pages of publication: o5925 - o5926
• a: 8.2052 ± 0.0004 Å
• b: 9.1947 ± 0.0005 Å
• c: 15.5994 ± 0.0008 Å
• α: 106.558 ± 0.005°
• β: 97.573 ± 0.003°
• γ: 100.11 ± 0.004°
• Cell volume: 1089.76 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0336
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0843
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes