Information card for entry 4515800

Structure parameters

• Formula: C45 H51 Cl N4 Ni O P
• Calculated formula: C45 H51 Cl N4 Ni O P
• SMILES: [Ni](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C(=C1N(C(C)C)c2ccccc2N1C)c1n(C(C)C)c2ccccc2[n+]1C.O1CCCC1
• Title of publication: Nickel-Catalyzed Heteroarenes Cross Coupling via Tandem C‒H/C‒O Activation
• Authors of publication: Wang, Ting-Hsuan; Ambre, Ram; Wang, Qing; Lee, Wei-Chih; Wang, Pen-Cheng; Liu, Yuhua; Zhao, Lili; Ong, Tiow-Gan
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 11368
• a: 17.8919 ± 0.0006 Å
• b: 12.6768 ± 0.0004 Å
• c: 19.8115 ± 0.0007 Å
• α: 90°
• β: 114.361 ± 0.002°
• γ: 90°
• Cell volume: 4093.4 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0877
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No