Information card for entry 4084634

Structure parameters

• Formula: C24 H37 Br Ni O2 P2
• Calculated formula: C24 H37 Br Ni O2 P2
• SMILES: Br[Ni]1(c2c(cccc2)O[P]1(C(C)C)C(C)C)[P](C(C)C)(C(C)C)Oc1ccccc1
• Title of publication: Ortho Derivatization of Phenols through C‒H Nickelation: Synthesis, Characterization, and Reactivities of Ortho-Nickelated Phosphinite Complexes
• Authors of publication: Vabre, Boris; Deschamps, Félix; Zargarian, Davit
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 22
• Pages of publication: 6623
• a: 10.7627 ± 0.0004 Å
• b: 13.6755 ± 0.0005 Å
• c: 17.913 ± 0.006 Å
• α: 90°
• β: 93.718 ± 0.0016°
• γ: 90°
• Cell volume: 2631 ± 0.9 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0842
• Weighted residual factors for all reflections included in the refinement: 0.0849
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No