Information card for entry 4084629

Structure parameters

• Formula: C24 H36 Br2 Ni2 O2 P2
• Calculated formula: C24 H36 Br2 Ni2 O2 P2
• SMILES: c12c(cccc1)O[P](C(C)C)([Ni]12[Br][Ni]2(c3c(cccc3)O[P]2(C(C)C)C(C)C)[Br]1)C(C)C
• 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: 9.8971 ± 0.0001 Å
• b: 11.0209 ± 0.0001 Å
• c: 12.8045 ± 0.0001 Å
• α: 90°
• β: 104.597 ± 0.001°
• γ: 90°
• Cell volume: 1351.57 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0408
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No