Information card for entry 7121278

Structure parameters

• Chemical name: 1-Br
• Formula: C27 H52 Br N3 Ni O0 P2
• Calculated formula: C27 H52 Br N3 Ni P2
• SMILES: Br[Ni]12N3C(=N[P]1(C(C)(C)C)C(C)(C)C)C(C=C(C3=N[P]2(C(C)(C)C)C(C)(C)C)CC)(CC)CC
• Title of publication: Nitrogen atom transfer mediated by a new PN³P-pincer nickel core via a putative nitrido nickel intermediate.
• Authors of publication: Yao, Changguang; Wang, Xiufang; Huang, Kuo-Wei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 32
• Pages of publication: 3940 - 3943
• a: 18.6867 ± 0.0007 Å
• b: 10.6672 ± 0.0004 Å
• c: 15.862 ± 0.0006 Å
• α: 90°
• β: 93.817 ± 0.001°
• γ: 90°
• Cell volume: 3154.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0428
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No