Information card for entry 4086993

Structure parameters

• Formula: C72 H82 Br2 Cl6 F12 P2 Pd2
• Calculated formula: C72 H82 Br2 Cl6 F12 P2 Pd2
• SMILES: C1(CCCCC1)[P](c1ccccc1c1c(cccc1)C(C)C)(C1CCCCC1)[Pd]1([Br][Pd]([P](C2CCCCC2)(c2ccccc2c2c(C(C)C)cccc2)C2CCCCC2)([Br]1)c1cc(C(F)(F)F)cc(c1)C(F)(F)F)c1cc(C(F)(F)F)cc(c1)C(F)(F)F.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Comparative Structural Analysis of Biarylphosphine Ligands in Arylpalladium Bromide and Malonate Complexes
• Authors of publication: Goutierre, Anne-Sophie; Trinh, Huu Vinh; Larini, Paolo; Jazzar, Rodolphe; Baudoin, Olivier
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 1
• Pages of publication: 129
• a: 10.253 ± 0.001 Å
• b: 12.664 ± 0.001 Å
• c: 15.385 ± 0.001 Å
• α: 75.285 ± 0.007°
• β: 85.433 ± 0.008°
• γ: 88.94 ± 0.009°
• Cell volume: 1926 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2033
• Residual factor for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections: 0.2114
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.2114
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9727
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No