Information card for entry 7008954

Structure parameters

• Formula: C18 H31 Cl N4 Ni O4 S
• Calculated formula: C18 H31 Cl N4 Ni O4 S
• SMILES: [Ni]123(Sc4[n]3cccc4)[N]3CCC[N]1(CCC[NH]2C(CC=3C)(C)C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Synthesis, characterization and crystal structures of the first pentacoordinate nickel(II) complexes containing N,S-donor ligands
• Authors of publication: M. Dolores Santana; Gabriel García; Antonio Rufete; M. Carmen Ramírez de Arellano; Gregorio López
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2000
• Journal issue: 4
• Pages of publication: 619 - 625
• a: 11.03 ± 0.002 Å
• b: 12.477 ± 0.002 Å
• c: 15.874 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2184.6 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1302
• Residual factor for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections: 0.3368
• Weighted residual factors for significantly intense reflections: 0.2278
• Goodness-of-fit parameter for all reflections: 1.075
• Goodness-of-fit parameter for significantly intense reflections: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No