Information card for entry 7044635

Structure parameters

• Formula: C14 H21 Br N Ni O P
• Calculated formula: C14 H21 Br N Ni O P
• SMILES: Br[Ni]1([P](Oc2c1cccc2)(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: 7.4137 ± 0.0004 Å
• b: 9.6993 ± 0.0005 Å
• c: 12.7577 ± 0.0007 Å
• α: 97.074 ± 0.002°
• β: 101.279 ± 0.002°
• γ: 111.252 ± 0.002°
• Cell volume: 819.36 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.251
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No