Information card for entry 7044639

Structure parameters

• Formula: C24 H34 Br2 F2 Ni2 O2 P2
• Calculated formula: C24 H34 Br2 F2 Ni2 O2 P2
• SMILES: [Br]1[Ni]2(c3c(cc(cc3)F)O[P]2(C(C)C)C(C)C)[Br][Ni]21c1c(cc(cc1)F)O[P]2(C(C)C)C(C)C
• 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: 12.7913 ± 0.0005 Å
• b: 11.7694 ± 0.0005 Å
• c: 19.0246 ± 0.0007 Å
• α: 90°
• β: 103.627 ± 0.001°
• γ: 90°
• Cell volume: 2783.45 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.271
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No