Information card for entry 4340207

Structure parameters

• Formula: C18 H40 N4 Ni2 O6 S4
• Calculated formula: C18 H40 N4 Ni2 O6 S4
• SMILES: C1C[N]2(C)CCC[N]3([Ni]452(OS1(=[O]4)=O)[S](CC3)[Ni]1234[N](CCS(O2)(=[O]3)=O)(C)CCC[N]1(C)CC[S]45)C
• Title of publication: Selective oxidations of a dithiolate complex produce a mixed sulfonate/thiolate complex.
• Authors of publication: Chohan, Balwant S.; Maroney, Michael J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 1906 - 1908
• a: 8.4647 ± 0.0012 Å
• b: 12.592 ± 0.003 Å
• c: 12.531 ± 0.002 Å
• α: 90°
• β: 106.645 ± 0.011°
• γ: 90°
• Cell volume: 1279.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No