Information card for entry 4125759

Structure parameters

• Formula: C36 H66 Cl Ni P2
• Calculated formula: C36 H66 Cl Ni P2
• SMILES: C1(CCCCC1)[P](C1CCCCC1)(C1CCCCC1)[Ni]([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)Cl
• 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: 17.6551 ± 0.0008 Å
• b: 9.0738 ± 0.0002 Å
• c: 21.9618 ± 0.0015 Å
• α: 90°
• β: 97.617 ± 0.008°
• γ: 90°
• Cell volume: 3487.2 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No