Information card for entry 4086938

Structure parameters

• Formula: C29 H43 Cl Fe Ni P2
• Calculated formula: C29 H43 Cl Fe Ni P2
• SMILES: [Ni]1(Cl)([P]([c]23[cH]4[Fe]56789%102([cH]4[cH]5[cH]36)[c]2([cH]%10[cH]9[cH]8[cH]72)[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)c1c(cccc1)C
• Title of publication: Evaluating 1,1′-Bis(phosphino)ferrocene Ancillary Ligand Variants in the Nickel-Catalyzed C‒N Cross-Coupling of (Hetero)aryl Chlorides
• Authors of publication: Clark, Jillian S. K.; Voth, Christopher N.; Ferguson, Michael J.; Stradiotto, Mark
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 3
• Pages of publication: 679
• a: 19.3202 ± 0.0003 Å
• b: 8.0126 ± 0.0001 Å
• c: 19.7901 ± 0.0003 Å
• α: 90°
• β: 108.013 ± 0.0005°
• γ: 90°
• Cell volume: 2913.44 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0226
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No