Information card for entry 7060950

Structure parameters

• Formula: C60 H66 F12 N6 P2 Pd3 Se4
• Calculated formula: C60 H66 F12 N6 P2 Pd3 Se4
• SMILES: [Pd]12([n]3c(c4[n]1cccc4)cccc3)[Se]([Pd]1([Se]([Pd]3([n]4c(c5[n]3cccc5)cccc4)[Se]1c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C)[Se]2c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC
• Title of publication: Nuclearity growth of new PdII complexes induced by the electronic effect of selenium-containing ligands
• Authors of publication: Cechin, Camila N.; Cabral, Bruno N.; Bublitz, Fabrício; Bortolotto, Tanize; da Silveira, Géssica D.; de Carvalho, Leandro M.; Cargnelutti, Roberta; Abram, Ulrich; Nakagaki, Shirley; Lang, Ernesto S.; Tirloni, Bárbara
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 41
• Pages of publication: 19255 - 19263
• a: 12.4503 ± 0.0007 Å
• b: 15.3071 ± 0.001 Å
• c: 34.15 ± 0.002 Å
• α: 90°
• β: 90.411 ± 0.002°
• γ: 90°
• Cell volume: 6508.1 ± 0.7 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• 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: 0.0825
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.072
• Weighted residual factors for all reflections included in the refinement: 0.0816
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No