Information card for entry 7708273

Structure parameters

• Formula: C154 H146 B4 Cl8 F16 N8 O2 P8 Pd4
• Calculated formula: C152 H138 B2 Cl4 F8 N8 P8 Pd4
• SMILES: [Pd]1(Cl)([P](CCCC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[n]1ccc(C2=c3[nH]c(=C(c4nc(=C(c5[nH]c(cc5)C(=c5nc2cc5)c2cc[n]([Pd]5(Cl)[P](CCCC[P]5(c5ccccc5)c5ccccc5)(c5ccccc5)c5ccccc5)cc2)c2cc[n]([Pd]5(Cl)[P](CCCC[P]5(c5ccccc5)c5ccccc5)(c5ccccc5)c5ccccc5)cc2)cc4)c2cc[n]([Pd]4(Cl)[P](CCCC[P]4(c4ccccc4)c4ccccc4)(c4ccccc4)c4ccccc4)cc2)cc3)cc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Meso-tetra-(4-pyridyl)porphyrin/Palladium(II) Complexes as Anticancer Agents
• Authors of publication: Alves, Kamilla; Honorato, João; Lião, Luciano Morais; Velozo-Sá, Vivianne de Souza; Pereira Mundim Guedes, Adriana; Dutra, Jocely de Lucena; Ayala, Alejandro Pedro; Ellena, Javier A.; Batista, Alzir A.; Gonçalves, Pablo José
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 21.2707 ± 0.0011 Å
• b: 23.0586 ± 0.0012 Å
• c: 31.8123 ± 0.0019 Å
• α: 90°
• β: 93.226 ± 0.004°
• γ: 90°
• Cell volume: 15578.3 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.03 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.1951
• Residual factor for significantly intense reflections: 0.1466
• Weighted residual factors for significantly intense reflections: 0.3819
• Weighted residual factors for all reflections included in the refinement: 0.4253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.4768
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No