Information card for entry 1569516

Structure parameters

• Formula: C78 H122 B2 N4 P4 Pd2
• Calculated formula: C78 H122 B2 N4 P4 Pd2
• SMILES: B1(N2c3c(cccc3)N1C[P](C(C)(C)C)(C(C)(C)C)[Pd][P](CN1B(CC=C)N(c3ccccc13)C[P](C(C)(C)C)(C(C)(C)C)[Pd][P](C2)(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)CC=C.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Comparative study of CO₂ insertion into pincer supported palladium alkyl and aryl complexes.
• Authors of publication: Deziel, Anthony P.; Gahlawat, Sahil; Hazari, Nilay; Hopmann, Kathrin H.; Mercado, Brandon Q.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 30
• Pages of publication: 8164 - 8179
• a: 9.9648 ± 0.0003 Å
• b: 13.3134 ± 0.0004 Å
• c: 14.9073 ± 0.0004 Å
• α: 85.337 ± 0.002°
• β: 79.407 ± 0.003°
• γ: 89.959 ± 0.002°
• Cell volume: 1937.34 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No