Information card for entry 2205595

Structure parameters

• Chemical name: Benzoin thiosemicarbazone
• Formula: C15 H15 N3 O S
• Calculated formula: C15 H15 N3 O S
• SMILES: S=C(N/N=C(\C(O)c1ccccc1)c1ccccc1)N
• Title of publication: Benzoin thiosemicarbazone
• Authors of publication: Dinçer, Muharrem; Özdemir, Namık; Çukurovalı, Alaaddin; Yılmaz, İbrahim
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 4
• Pages of publication: o880 - o883
• a: 6.044 ± 0.0004 Å
• b: 14.6516 ± 0.0009 Å
• c: 16.8653 ± 0.0011 Å
• α: 90°
• β: 100.266 ± 0.005°
• γ: 90°
• Cell volume: 1469.58 ± 0.17 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 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: 0.0482
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.1027
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes