Information card for entry 7713083

Structure parameters

• Formula: C51.5 H29 Cl5 F10 N4 Pd
• Calculated formula: C49 H24 F10 N4 Pd
• SMILES: [Pd]123n4cc(cc4C(=c4[n]1c(cc4)C(c1[n]2c(cc1)=C(c1n3cc(c1)C#Cc1ccccc1)c1c(F)c(F)c(F)c(F)c1F)(C)C)c1c(F)c(F)c(F)c(F)c1F)C#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: 13.1727 ± 0.0005 Å
• b: 13.2803 ± 0.0005 Å
• c: 15.236 ± 0.0005 Å
• α: 90.573 ± 0.001°
• β: 97.609 ± 0.001°
• γ: 109.207 ± 0.001°
• Cell volume: 2490.73 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 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: 0.0798
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No