Information card for entry 4123926

Structure parameters

• Formula: C56 H68 N4 Ni2 Si2
• Calculated formula: C56 H68 N4 Ni2 Si2
• SMILES: [Ni]1234[Ni]56([N](=C(C)c7[n]5c5[n]1c(ccc5cc7)C(=[N]2c1c(cccc1C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)[C]3([Si](C)(C)c1ccccc1)=[CH]6C(=C4)[Si](C)(C)c1ccccc1
• Title of publication: Evaluating the Effect of Catalyst Nuclearity in Ni-Catalyzed Alkyne Cyclotrimerizations.
• Authors of publication: Pal, Sudipta; Uyeda, Christopher
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 25
• Pages of publication: 8042 - 8045
• a: 10.451 ± 0.0002 Å
• b: 22.601 ± 0.0004 Å
• c: 22.0156 ± 0.0005 Å
• α: 90°
• β: 94.409 ± 0.001°
• γ: 90°
• Cell volume: 5184.76 ± 0.18 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.063
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No