Information card for entry 2213801

Structure parameters

• Chemical name: 4-(Methylthio)benzaldehyde semicarbazone
• Formula: C9 H11 N3 O S
• Calculated formula: C9 H11 N3 O S
• SMILES: CSc1ccc(cc1)/C=N/NC(=O)N
• Title of publication: 4-(Methylsulfanyl)benzaldehyde semicarbazone
• Authors of publication: Sarojini, B. K.; Narayana, B.; Bindya, S.; Yathirajan, H. S.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o2946 - o2946
• a: 15.1006 ± 0.0019 Å
• b: 5.3082 ± 0.0007 Å
• c: 13.0746 ± 0.0017 Å
• α: 90°
• β: 107.494 ± 0.009°
• γ: 90°
• Cell volume: 999.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes