Information card for entry 7713086

Structure parameters

• Formula: C65 H38 F16 N4 Pd
• Calculated formula: C58 H30 F16 N4 Pd
• SMILES: [Pd]123[n]4cc(cc4=C(c4n1c(cc4)C(c1n2c(cc1)C(=c1[n]3cc(c1)C#Cc1ccc(cc1)C(F)(F)F)c1c(F)c(F)c(F)c(F)c1F)(C)C)c1c(F)c(F)c(F)c(F)c1F)C#Cc1ccc(cc1)C(F)(F)F.Cc1ccccc1
• Title of publication: Mapping the influence of ligand electronics on the spectroscopic and ¹O₂ sensitization characteristics of Pd(II) biladiene complexes bearing phenyl-alkynyl groups at the 2- and 18-positions.
• Authors of publication: Martin, Maxwell I.; Pham, Trong-Nhan; Ward, Kaytlin N.; Rice, Anthony T.; Hertler, Phoebe R.; Yap, Glenn P. A.; Gilmartin, Philip H.; Rosenthal, Joel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• a: 20.6184 ± 0.0009 Å
• b: 15.4765 ± 0.0007 Å
• c: 34.4992 ± 0.0015 Å
• α: 90°
• β: 92.264 ± 0.002°
• γ: 90°
• Cell volume: 11000.1 ± 0.8 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• 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: 0.0731
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1495
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No