Information card for entry 4086996

Structure parameters

• Formula: C36 H44 F6 N3 O4 P Pd
• Calculated formula: C36 H44 F6 N3 O4 P Pd
• SMILES: [Pd]1(OC(=CC(=[O]1)OC)OC)([P](C1CCCCC1)(C1CCCCC1)c1nccn1c1c(N(C)C)cccc1)c1cc(C(F)(F)F)cc(c1)C(F)(F)F
• 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: 15.2576 ± 0.0001 Å
• b: 11.6647 ± 0.00009 Å
• c: 20.1707 ± 0.0002 Å
• α: 90°
• β: 91.4013 ± 0.0008°
• γ: 90°
• Cell volume: 3588.81 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0341
• Residual factor for significantly intense reflections: 0.0274
• Weighted residual factors for all reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0417
• Weighted residual factors for all reflections included in the refinement: 0.0464
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9674
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No