Information card for entry 2240141

Structure parameters

• Chemical name: 2-{[2-(3-Phenylallylidene)hydrazin-1-yl]thiocarbonylsulfanylmethyl}pyridinium chloride
• Formula: C16 H16 Cl N3 S2
• Calculated formula: C16 H16 Cl N3 S2
• SMILES: [Cl-].S=C(SCc1[nH+]cccc1)N/N=C/C=C/c1ccccc1
• Title of publication: Crystal structure of 2-{[2-(3-phenylallylidene)hydrazin-1-yl]thiocarbonylsulfanylmethyl}pyridinium chloride
• Authors of publication: Low, May Lee; Ravoof, Thahira Begum S. A.; Tahir, Mohamed Ibrahim Mohamed; Crouse, Karen A.; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 11
• Pages of publication: o1207 - o1208
• a: 24.2206 ± 0.0008 Å
• b: 8.2838 ± 0.0002 Å
• c: 8.3206 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1669.43 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0344
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes