Information card for entry 4089302

Structure parameters

• Formula: C68 H56 Fe2 I2 Ni2 P4
• Calculated formula: C68 H56 Fe2 I2 Ni2 P4
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]9[cH]8[cH]7[cH]13)[P](c1ccccc1)([Ni]1([P]2(c2ccccc2)c2ccccc2)[I][Ni]2([I]1)[P]([c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]9[cH]8[cH]7[cH]13)[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Oxidative Addition of Aryl Electrophiles to a Prototypical Nickel(0) Complex: Mechanism and Structure/Reactivity Relationships
• Authors of publication: Bajo, Sonia; Laidlaw, Gillian; Kennedy, Alan R.; Sproules, Stephen; Nelson, David J.
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 8
• Pages of publication: 1662
• a: 8.853 ± 0.002 Å
• b: 13.508 ± 0.003 Å
• c: 14.046 ± 0.004 Å
• α: 65.71 ± 0.03°
• β: 73.5 ± 0.03°
• γ: 72.75 ± 0.02°
• Cell volume: 1436.6 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1191
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No