Information card for entry 4101352

Structure parameters

• Formula: C27 H35 I2 N3 Ni
• Calculated formula: C27 H35 I2 N3 Ni
• SMILES: I[Ni]12(I)[n]3ccc(cc3c3[n]1c(cc(c3)C(C)(C)C)c1[n]2ccc(c1)C(C)(C)C)C(C)(C)C
• Title of publication: Ligand redox effects in the synthesis, electronic structure, and reactivity of an alkyl-alkyl cross-coupling catalyst.
• Authors of publication: Jones, Gavin D; Martin, Jason L; McFarland, Chris; Allen, Olivia R; Hall, Ryan E; Haley, Aireal D; Brandon, R Jacob; Konovalova, Tatyana; Desrochers, Patrick J; Pulay, Peter; Vicic, David A
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 40
• Pages of publication: 13175 - 13183
• a: 12.9214 ± 0.0019 Å
• b: 17.031 ± 0.002 Å
• c: 13.687 ± 0.002 Å
• α: 90°
• β: 104.194 ± 0.003°
• γ: 90°
• Cell volume: 2920 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No