Information card for entry 2021766

Structure parameters

• Chemical name: (2,6-Bis{[(cyclohexyldiphenyl-λ^5^-phosphanylidene)imino]methyl}phenyl-κ^3^<i>N</i>,<i>C</i>^1^,<i>N</i>')bromidonickel(II) butanol hemisolvate
• Formula: C46 H54 Br N2 Ni O0.5 P2
• Calculated formula: C46 H54 Br N2 Ni O0.5 P2
• 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: 10.1057 ± 0.0007 Å
• b: 13.8342 ± 0.001 Å
• c: 15.3868 ± 0.0011 Å
• α: 74.892 ± 0.006°
• β: 85.365 ± 0.006°
• γ: 89.151 ± 0.006°
• Cell volume: 2070 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes