Information card for entry 4327642

Structure parameters

• Formula: C18 H32 Cl2 Ni O8 S4
• Calculated formula: C18 H32 Cl2 Ni O8 S4
• SMILES: C1C[S]2[Ni]34[S]([C@@H]5CCCC[C@@H]5[S]3C1)CCC[S]4[C@H]1[C@@H]2CCCC1.[O-]Cl(=O)(=O)=O.[O-]Cl(=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: 7.3849 ± 0.0006 Å
• b: 8.8365 ± 0.0007 Å
• c: 9.7503 ± 0.0008 Å
• α: 83.428 ± 0.002°
• β: 76.639 ± 0.001°
• γ: 87.677 ± 0.001°
• Cell volume: 614.92 ± 0.09 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.0773
• Goodness-of-fit parameter for all reflections: 0.971
• Goodness-of-fit parameter for significantly intense reflections: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No