Information card for entry 2244074

Structure parameters

• Chemical name: [2-({[2-(Piperazin-1-yl-κ^2^<i>N</i>^1^,<i>N</i>^4^)ethyl]imino-κ<i>N</i>}methyl)benzenethiolato-κ<i>S</i>]nickel(II) hexafluorophosphate dichloromethane monosolvate
• Formula: C14 H20 Cl2 F6 N3 Ni P S
• Calculated formula: C14 H20 Cl2 F6 N3 Ni P S
• SMILES: [Ni]123Sc4ccccc4C=[N]1CC[N]12CC[NH]3CC1.ClCCl.[P](F)(F)(F)(F)(F)[F-]
• 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: 8.725 ± 0.003 Å
• b: 10.507 ± 0.004 Å
• c: 11.316 ± 0.004 Å
• α: 98.065 ± 0.004°
• β: 101.274 ± 0.006°
• γ: 96.15 ± 0.005°
• Cell volume: 997.6 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes