Information card for entry 7244348

Structure parameters

• Formula: C39 H36 Cl F6 Ni O3 P5
• Calculated formula: C39 H36 Cl F6 Ni O3 P5
• SMILES: c1(ccccc1)[P]1(c2ccccc2)CO[P]23[Ni]1([P](c4ccccc4)(c4ccccc4)CO2)([P](c2ccccc2)(c2ccccc2)CO3)Cl.[F-][P](F)(F)(F)(F)F
• Title of publication: Four- and five-coordinate nickel(ii) complexes bearing new diphosphine–phosphonite and triphosphine–phosphite ligands: catalysts for N-alkylation of amines
• Authors of publication: Panigrahi, Dipankar; Mondal, Munmun; Gupta, Rohit; Mani, Ganesan
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 4510 - 4520
• a: 16.0943 ± 0.0009 Å
• b: 16.0943 ± 0.0009 Å
• c: 16.0943 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4168.9 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.0924
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.1973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No