Information card for entry 2005965

Structure parameters

• Chemical name: 2-acetylpyridine thiosemicarbazone hydrochloride
• Formula: C8 H11 Cl N4 S
• Calculated formula: C8 H11 Cl N4 S
• SMILES: [Cl-].[nH+]1c(cccc1)/C(=N\NC(=S)N)C
• Title of publication: 2-[1-(Thiosemicarbazono)ethyl]pyridinium Chloride
• Authors of publication: Abram, S.; Abram, U.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 3
• Pages of publication: 360 - 362
• a: 7.767 ± 0.001 Å
• b: 7.882 ± 0.001 Å
• c: 17.431 ± 0.003 Å
• α: 90°
• β: 100.93 ± 0.02°
• γ: 90°
• Cell volume: 1047.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for all reflections: 0.1032
• Weighted residual factors for significantly intense reflections: 0.0892
• Goodness-of-fit parameter for all reflections: 1.121
• Goodness-of-fit parameter for significantly intense reflections: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No