Information card for entry 7044638

Structure parameters

• Formula: C26 H40 Br2 Ni2 O2 P2
• Calculated formula: C26 H40 Br2 Ni2 O2 P2
• SMILES: c12c(cccc1C)[Ni]1([P](C(C)C)(O2)C(C)C)[Br][Ni]2(c3c(c(ccc3)C)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: 10.4265 ± 0.0002 Å
• b: 14.2437 ± 0.0003 Å
• c: 10.4603 ± 0.0002 Å
• α: 90°
• β: 105.654 ± 0.001°
• γ: 90°
• Cell volume: 1495.86 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• 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: 0.0225
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No