Information card for entry 2022488

Structure parameters

• Common name: 4-Benzoylpyridine 4-ethylthiosemicarbazone
• Chemical name: (<i>E</i>)-<i>N</i>-Ethyl-2-[phenyl(pyridin-4-yl)methylidene]hydrazine-1-carbothioamide
• Formula: C15 H16 N4 S
• Calculated formula: C15 H16 N4 S
• SMILES: S=C(NCC)N/N=C(/c1ccncc1)c1ccccc1
• Title of publication: Crystal structures of 3/4-pyridyl-based thiosemicarbazones and related Cu and Ni coordination compounds
• Authors of publication: Lobana, Tarlok Singh; Kaushal, Mani; Bhatia, Robin; Bala, Ritu; Butcher, Ray J.; Jasinksi, Jerry P.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 1
• a: 15.8897 ± 0.0003 Å
• b: 10.9845 ± 0.0002 Å
• c: 16.8393 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2939.14 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1012
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes