Information card for entry 7044634

Structure parameters

• Formula: C16 H25 Br N Ni O3 P
• Calculated formula: C16 H25 Br N Ni O3 P
• SMILES: Br[Ni]1([P](Oc2c1c(OC)cc(OC)c2)(C(C)C)C(C)C)[N]#CC
• 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: 12.7532 ± 0.0003 Å
• b: 13.1865 ± 0.0003 Å
• c: 11.4773 ± 0.0003 Å
• α: 90°
• β: 97.36 ± 0.001°
• γ: 90°
• Cell volume: 1914.24 ± 0.08 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No