Information card for entry 7036931

Structure parameters

• Formula: C57 H46 B F24 N3 Pd Se
• Calculated formula: C57 H46 B F24 N3 Pd Se
• SMILES: [Pd]12([Se](Cc3[n]1c(ccc3)Cn1c(cc(C(C)(C)C)[n]21)C(C)(C)C)c1ccccc1)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(C(F)(F)F)cc(c1)C(F)(F)F)(c1cc(C(F)(F)F)cc(c1)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Effect of chalcogens on CO insertion into the palladium-methyl bond of [(N^N^X)Pd(CH3)](+) (X = O, S, Se) and on CO/ethylene copolymerisation.
• Authors of publication: Kumar, Kamlesh; Darkwa, James
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 47
• Pages of publication: 20714 - 20727
• a: 12.922 ± 0.003 Å
• b: 21.107 ± 0.004 Å
• c: 21.915 ± 0.005 Å
• α: 90°
• β: 93.167 ± 0.005°
• γ: 90°
• Cell volume: 5968 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1338
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1679
• Weighted residual factors for all reflections included in the refinement: 0.2023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No