Information card for entry 2022941

Structure parameters

• Chemical name: <i>S</i>-<i>n</i>-Octyl 3-(1-phenylethylidene)dithiocarbazate
• Formula: C17 H26 N2 S2
• Calculated formula: C17 H26 N2 S2
• Title of publication: Crystal structure of S-n-octyl 3-(1-phenylethylidene)dithiocarbazate and of its bis-chelated nickel(II) complex
• Authors of publication: Khan, Sultana Shakila; Howlader, Md. Belayet Hossain; Sheikh, Md. Chanmiya; Miyatake, Ryuta; Zangrando, Ennio; Ansary, Md. Rezaul Haque
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2023
• Journal volume: 79
• Journal issue: 12
• Pages of publication: 1137 - 1141
• a: 4.9925 ± 0.0006 Å
• b: 12.4283 ± 0.0016 Å
• c: 15.0643 ± 0.0019 Å
• α: 98.42 ± 0.007°
• β: 94.302 ± 0.007°
• γ: 91.15 ± 0.006°
• Cell volume: 921.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0922
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1829
• Weighted residual factors for all reflections included in the refinement: 0.1957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No