Information card for entry 4084399

Structure parameters

• Formula: C19 H18 Br N2 Ni P
• Calculated formula: C19 H18 Br N2 Ni P
• SMILES: Br[Ni]12[P](c3c([N]1=Cc1n2ccc1)cccc3)(c1ccccc1)CC
• Title of publication: Mono- and Dinuclear Pincer Nickel Catalyzed Activation and Transformation of C‒Cl, C‒N, and C‒O Bonds
• Authors of publication: Yang, Xia; Wang, Zhong-Xia
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 20
• Pages of publication: 5863
• a: 13.4181 ± 0.0004 Å
• b: 9.1637 ± 0.0007 Å
• c: 15.0653 ± 0.0003 Å
• α: 90°
• β: 99.927 ± 0.002°
• γ: 90°
• Cell volume: 1824.69 ± 0.15 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No