Information card for entry 1513522

Structure parameters

• Formula: C45 H43 Cl Fe Ni O P2
• Calculated formula: C45 H43 Cl Fe Ni O P2
• SMILES: Cl[Ni]1(c2ccccc2C)[P](c2ccccc2)(c2ccccc2)[c]23[Fe]456789%10([cH]2[cH]4[cH]5[cH]36)[c]2([P]1(c1ccccc1)c1ccccc1)[cH]7[cH]8[cH]9[cH]%102.O1CCCC1
• Title of publication: Development of an air-stable nickel precatalyst for the amination of aryl chlorides, sulfamates, mesylates, and triflates.
• Authors of publication: Park, Nathaniel H.; Teverovskiy, Georgiy; Buchwald, Stephen L.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 220 - 223
• a: 13.9551 ± 0.0005 Å
• b: 20.5372 ± 0.0008 Å
• c: 14.7137 ± 0.0006 Å
• α: 90°
• β: 118.117 ± 0.001°
• γ: 90°
• Cell volume: 3719.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0357
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections included in the refinement: 0.0748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No