Information card for entry 7044642

Structure parameters

• Formula: C26 H40 Br2 Ni2 O2 P2
• Calculated formula: C26 H40 Br2 Ni2 O2 P2
• SMILES: c12c(ccc(c1)C)[Ni]1([P](C(C)C)(O2)C(C)C)[Br][Ni]2(c3c(cc(cc3)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: 11.1846 ± 0.0011 Å
• b: 11.1021 ± 0.0011 Å
• c: 12.8093 ± 0.0013 Å
• α: 90°
• β: 109.753 ± 0.003°
• γ: 90°
• Cell volume: 1497 ± 0.3 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: 0.0361
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No