Information card for entry 7713084

Structure parameters

• Formula: C51 H28 F10 N4 O2 Pd
• Calculated formula: C51 H28 F10 N4 O2 Pd
• SMILES: [Pd]123[n]4cc(cc4=C(c4n1c(cc4)C(c1n2c(cc1)C(=c1[n]3cc(c1)C#Cc1ccc(OC)cc1)c1c(F)c(F)c(F)c(F)c1F)(C)C)c1c(F)c(F)c(F)c(F)c1F)C#Cc1ccc(OC)cc1
• 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: 32.1914 ± 0.0017 Å
• b: 9.8728 ± 0.0005 Å
• c: 30.9174 ± 0.0017 Å
• α: 90°
• β: 107.046 ± 0.001°
• γ: 90°
• Cell volume: 9394.5 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0424
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No