Information card for entry 4125760

Structure parameters

• Formula: C42 H44 Br Fe Ni O2 P2
• Calculated formula: C42 H44 Br Fe Ni O2 P2
• SMILES: Br[Ni]1[P](c2ccccc2)(c2ccccc2)[c]23[cH]4[Fe]56789%103([cH]3[cH]%10[cH]6[cH]5[c]93[P]1(c1ccccc1)c1ccccc1)[cH]2[cH]7[cH]48.O1CCCC1.O1CCCC1
• Title of publication: Mechanistic Study of an Improved Ni Precatalyst for Suzuki-Miyaura Reactions of Aryl Sulfamates: Understanding the Role of Ni(I) Species.
• Authors of publication: Mohadjer Beromi, Megan; Nova, Ainara; Balcells, David; Brasacchio, Ann M.; Brudvig, Gary W.; Guard, Louise M.; Hazari, Nilay; Vinyard, David J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 2
• Pages of publication: 922 - 936
• a: 9.443 ± 0.0004 Å
• b: 14.1318 ± 0.0006 Å
• c: 15.9349 ± 0.0011 Å
• α: 111.252 ± 0.008°
• β: 101.106 ± 0.007°
• γ: 96.437 ± 0.007°
• Cell volume: 1905.9 ± 0.2 ų
• Cell temperature: 161 K
• Ambient diffraction temperature: 161 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0637
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1161
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No