Information card for entry 4327641

Structure parameters

• Formula: C18 H32 Cl2 Ni O8 S4
• Calculated formula: C18 H32 Cl2 Ni O8 S4
• SMILES: C1CC[S]2[Ni]34[S]1[C@@H]1[C@H](CCCC1)[S]3CCC[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: 17.7381 ± 0.0011 Å
• b: 7.0613 ± 0.0004 Å
• c: 20.9705 ± 0.0012 Å
• α: 90°
• β: 99.699 ± 0.001°
• γ: 90°
• Cell volume: 2589.1 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections: 0.1651
• Weighted residual factors for significantly intense reflections: 0.1517
• Goodness-of-fit parameter for all reflections: 0.946
• Goodness-of-fit parameter for significantly intense reflections: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No