Information card for entry 2021768

Structure parameters

• Chemical name: (2,6-Bis{[(tricyclohexyl-λ^5^-phosphanylidene)imino]methyl}phenyl-κ^3^<i>N</i>,<i>C</i>^1^,<i>N</i>')bromidonickel(II)
• Formula: C44 H73 Br N2 Ni P2
• Calculated formula: C44 H73 Br N2 Ni P2
• SMILES: Br[Ni]12[N](=P(C3CCCCC3)(C3CCCCC3)C3CCCCC3)Cc3c2c(ccc3)C[N]1=P(C1CCCCC1)(C1CCCCC1)C1CCCCC1
• Title of publication: Synthesis, characterization, and crystal structures of organonickel(II) complexes coordinated to novel 1-bromo-2,6-bis{[(λ^5^-phosphanylidene)imino]methyl}benzene NCN-pincer ligands
• Authors of publication: Guillet, Gary L.; Pitts, Skyler L.; Sheriff, Kirkland W.; Rucker, Donna N.; Rogers, Aaryn L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 10
• Pages of publication: 1381 - 1388
• a: 17.569 ± 0.009 Å
• b: 11.612 ± 0.006 Å
• c: 20.608 ± 0.01 Å
• α: 90°
• β: 91.521 ± 0.005°
• γ: 90°
• Cell volume: 4203 ± 4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• 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: 0.1077
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes