Information card for entry 7044640

Structure parameters

• Formula: C24 H32 Br2 F4 Ni2 O2 P2
• Calculated formula: C24 H32 Br2 F4 Ni2 O2 P2
• SMILES: c12c(c(cc(c1)F)F)[Ni]1([P](C(C)C)(O2)C(C)C)[Br][Ni]2(c3c(cc(cc3F)F)O[P]2(C(C)C)C(C)C)[Br]1
• Title of publication: C−H Nickellation of Phenol-Derived Phosphinites: Regioselectivity and Structures of Cyclonickellated Complexes
• Authors of publication: Mangin, Loïc P; Zargarian, Davit
• Journal of publication: Dalton Transactions
• Year of publication: 2017
• a: 10.4554 ± 0.0001 Å
• b: 12.1507 ± 0.0001 Å
• c: 11.1255 ± 0.0001 Å
• α: 90°
• β: 93.38°
• γ: 90°
• Cell volume: 1410.93 ± 0.02 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.0203
• Residual factor for significantly intense reflections: 0.0201
• Weighted residual factors for significantly intense reflections: 0.0505
• Weighted residual factors for all reflections included in the refinement: 0.0506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No