Information card for entry 1575233

Structure parameters

• Formula: C50 H40 Cl2 N4 Ni2 O2 P2
• Calculated formula: C50 H40 Cl2 N4 Ni2 O2 P2
• Title of publication: Multifunctional PNN-NiII pincer catalyst for C–C and C–N bond formation via alkylation, cross-coupling, and hydroamination reactions
• Authors of publication: Sabharwal, Gazal; Dwivedi, Khilesh C.; Balakrishna, Maravanji S.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2025
• Journal volume: 15
• Journal issue: 18
• Pages of publication: 5275 - 5284
• a: 15.2233 ± 0.0007 Å
• b: 11.5814 ± 0.0005 Å
• c: 25.9382 ± 0.0015 Å
• α: 90°
• β: 99.271 ± 0.005°
• γ: 90°
• Cell volume: 4513.4 ± 0.4 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.1053
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No