Information card for entry 1543516

Structure parameters

• Formula: C42 H72 N4 Ni2 Zn4
• Calculated formula: C42 H72 N4 Ni2 Zn4
• SMILES: [Zn]12345([Ni]678([Zn]9%10%11%12([Ni]18([Zn]6C)([Zn]7C)(C#[N]C(C)(C)C)C#[N]C(C)(C)C)[c]1([c]9([c]%10([c]%11([c]%121C)C)C)C)C)(C#[N]C(C)(C)C)C#[N]C(C)(C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Zn⋯Zn interactions at nickel and palladium centers
• Authors of publication: Freitag, Kerstin; Molon, Mariusz; Jerabek, Paul; Dilchert, Katharina; Rösler, Christoph; Seidel, Rüdiger W.; Gemel, Christian; Frenking, Gernot; Fischer, Roland A.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 10
• Pages of publication: 6413
• a: 11.9881 ± 0.0006 Å
• b: 17.8532 ± 0.0007 Å
• c: 12.4745 ± 0.0007 Å
• α: 90°
• β: 109.769 ± 0.006°
• γ: 90°
• Cell volume: 2512.5 ± 0.2 ų
• Cell temperature: 102 ± 2 K
• Ambient diffraction temperature: 102 ± 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: 0.0523
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No