Information card for entry 2244073

Structure parameters

• Chemical name: {2-[({2-[(2-Aminoethyl-κ<i>N</i>)(methyl)amino-κ<i>N</i>]ethyl}imino-κ<i>N</i>)methyl]benzenethiolato-κ<i>S</i>}nickel(II) chloride
• Formula: C12 H18 Cl N3 Ni S
• Calculated formula: C12 H18 Cl N3 Ni S
• Title of publication: Crystal structures and electrochemical properties of nickel(II) complexes with <i>N</i>,<i>N</i>',<i>N</i>'',<i>S</i>-tetradentate Schiff base ligands
• Authors of publication: Hirotsu, Masakazu; Sanou, Junhei; Nakae, Toyotaka; Matsunaga, Takumi; Kinoshita, Isamu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 5
• a: 7.8601 ± 0.0014 Å
• b: 9.8884 ± 0.0017 Å
• c: 18.19 ± 0.003 Å
• α: 90°
• β: 98.677 ± 0.003°
• γ: 90°
• Cell volume: 1397.6 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.0314
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0542
• Weighted residual factors for all reflections included in the refinement: 0.0571
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes