Information card for entry 4327640

Structure parameters

• Formula: C18 H32 Cl2 Ni O8 S4
• Calculated formula: C18 H32 Cl2 Ni O8 S4
• SMILES: [Ni]123[S]4[C@H]5CCCC[C@H]5[S]1CCC[S]2[C@H]1CCCC[C@H]1[S]3CCC4.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Formation and Dissociation Kinetics and Crystal Structures of Nickel(II)-Macrocyclic Tetrathiaether Complexes in Acetonitrile. Comparison to Nickel(II)-Macrocyclic Tetramines
• Authors of publication: Chandrika P. Kulatilleke; Scott N. Goldie; Mary Jane Heeg; L. A. Ochrymowycz; D. B. Rorabacher
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 1444 - 1453
• a: 12.3856 ± 0.0006 Å
• b: 12.8029 ± 0.0007 Å
• c: 16.4921 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2615.2 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.0794
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for all reflections: 0.1265
• Weighted residual factors for significantly intense reflections: 0.1132
• Goodness-of-fit parameter for all reflections: 0.945
• Goodness-of-fit parameter for significantly intense reflections: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No