Information card for entry 4310913

Structure parameters

• Common name: [(bmmp-TASN)Ni]
• Chemical name: [(bmmp-TASN)Ni]
• Formula: C12 H26 N2 Ni S2
• Calculated formula: C12 H26 N2 Ni S2
• SMILES: [Ni]123SC(C[N]1(CC[N]3(CC(S2)(C)C)C)C)(C)C
• Title of publication: Synthesis and Oxygenation of a Nickel(II) and Zinc(II) Dithiolate: An Experimental and Theoretical Comparison
• Authors of publication: Craig A. Grapperhaus; Christopher S. Mullins; Pawel M. Kozlowski; Mark S. Mashuta
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 2859 - 2866
• a: 6.1621 ± 0.001 Å
• b: 20.7343 ± 0.001 Å
• c: 12.334 ± 0.001 Å
• α: 90°
• β: 98.562 ± 0.01°
• γ: 90°
• Cell volume: 1558.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No