Information card for entry 4084630

Structure parameters

• Formula: C26 H42 Br2 Ni O2 P2
• Calculated formula: C26 H42 Br2 Ni O2 P2
• SMILES: Br[Ni](Br)([P](Oc1ccc(cc1)C)(C(C)C)C(C)C)[P](Oc1ccc(C)cc1)(C(C)C)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: 8.4814 ± 0.0001 Å
• b: 20.749 ± 0.002 Å
• c: 17.7094 ± 0.0002 Å
• α: 90°
• β: 107.973 ± 0.001°
• γ: 90°
• Cell volume: 2964.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 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: 0.0202
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.0522
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No