Information card for entry 2022487

Structure parameters

• Common name: 3-Formylpyridine 4-phenylthiosemicarbazone
• Chemical name: (<i>E</i>)-<i>N</i>-Phenyl-2-(pyridin-3-ylmethylidene)hydrazine-1-carbothioamide
• Formula: C13 H12 N4 S
• Calculated formula: C13 H12 N4 S
• SMILES: S=C(Nc1ccccc1)N/N=C/c1cnccc1
• 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: 7.2214 ± 0.0002 Å
• b: 6.6059 ± 0.0003 Å
• c: 25.962 ± 0.0009 Å
• α: 90°
• β: 94.233 ± 0.003°
• γ: 90°
• Cell volume: 1235.11 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0667
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes