Information card for entry 4349638

Structure parameters

• Formula: C59 H60 B Cu F4 N2 Ni P4 S2
• Calculated formula: C59 H60 B Cu F4 N2 Ni P4 S2
• SMILES: [Cu]123([Ni]45([S]1CCC[S]24)[P](CC[P]5(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[P](CC[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.N#CC.[B](F)(F)(F)[F-]
• Title of publication: Heteronuclear assembly of Ni‒Cu dithiolato complexes: synthesis, structures, and reactivity studies
• Authors of publication: Chu, Xiaoxiao; Xu, Xin; Su, Hao; Raje, Sakthi; Angamuthu, Raja; Tung, Chen-Ho; Wang, Wenguang
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 706
• a: 12.202 ± 0.005 Å
• b: 12.646 ± 0.005 Å
• c: 19.879 ± 0.008 Å
• α: 87.047 ± 0.004°
• β: 81.675 ± 0.004°
• γ: 66.275 ± 0.003°
• Cell volume: 2778.6 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1017
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No