Information card for entry 2022942

Structure parameters

• Chemical name: Bis[<i>S</i>-<i>n</i>-octyl 3-(1-phenylethylidene)dithiocarbazato]nickel(II)
• Formula: C34 H50 N4 Ni S4
• Calculated formula: C34 H50 N4 Ni S4
• SMILES: [Ni]12(SC(SCCCCCCCC)=N[N]1=C(c1ccccc1)C)SC(SCCCCCCCC)=N[N]2=C(c1ccccc1)C
• 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: 13.6399 ± 0.0003 Å
• b: 17.6532 ± 0.0005 Å
• c: 16.7596 ± 0.0003 Å
• α: 90°
• β: 114 ± 0.008°
• γ: 90°
• Cell volume: 3686.6 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0589
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes