Information card for entry 4084633

Structure parameters

• Formula: C24 H38 Br2 Ni O2 P2
• Calculated formula: C24 H38 Br2 Ni O2 P2
• SMILES: C(C)([P](C(C)C)(Oc1ccccc1)[Ni](Br)([P](C(C)C)(Oc1ccccc1)C(C)C)Br)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: 8.2865 ± 0.0008 Å
• b: 8.7999 ± 0.0008 Å
• c: 10.927 ± 0.001 Å
• α: 109.64 ± 0.04°
• β: 93.043 ± 0.004°
• γ: 114.612 ± 0.003°
• Cell volume: 664.7 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0284
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No