Information card for entry 2210352

Structure parameters

• Chemical name: 2-(1H-1,3-Benzimidazol-2-ylsulfanyl)-1-(4-methylphenyl)ethanone semicarbazone
• Formula: C17 H17 N5 O S
• Calculated formula: C17 H17 N5 O S
• SMILES: NC(=O)N/N=C(CSc1[nH]c2ccccc2n1)/c1ccc(cc1)C
• Title of publication: 2-(1<i>H</i>-1,3-Benzimidazol-2-ylsulfanyl)-1-(4-methylphenyl)ethanone semicarbazone
• Authors of publication: N. Kiruthiga; S. Athimoolam; S. Saravanan; S. Muthusubramanian; S. Natarajan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3897 - o3899
• a: 21.525 ± 0.005 Å
• b: 21.525 ± 0.005 Å
• c: 17.396 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8060 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.2135
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.175
• Weighted residual factors for all reflections included in the refinement: 0.2107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.851
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes