Information card for entry 7713085

Structure parameters

• Formula: C52.34 H24.66 Cl2.66 F10 N6 Pd
• Calculated formula: C51 H22 F10 N6 Pd
• SMILES: [Pd]123[n]4cc(cc4=C(c4n1c(cc4)C(c1n2c(cc1)C(=c1[n]3cc(c1)C#Cc1ccc(cc1)C#N)c1c(F)c(F)c(F)c(F)c1F)(C)C)c1c(F)c(F)c(F)c(F)c1F)C#Cc1ccc(cc1)C#N
• 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: 44.559 ± 0.002 Å
• b: 11.8743 ± 0.0006 Å
• c: 31.6316 ± 0.0016 Å
• α: 90°
• β: 122.151 ± 0.002°
• γ: 90°
• Cell volume: 14169.9 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.02 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0704
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No