Information card for entry 4087748

Structure parameters

• Formula: C47 H39 B F15 N P2 Pd
• Calculated formula: C47 H39 B F15 N P2 Pd
• SMILES: [Pd]12[P](c3c(C4=CN(C=C(C24)c2c([P]1(C(C)C)C(C)C)cccc2)[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)cccc3)(C(C)C)C(C)C
• Title of publication: Tuning of Metal Complex Electronics and Reactivity by Remote Lewis Acid Binding to π-Coordinated Pyridine Diphosphine Ligands
• Authors of publication: Horak, Kyle T.; VanderVelde, David G.; Agapie, Theodor
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 19
• Pages of publication: 4753
• a: 13.4502 ± 0.0007 Å
• b: 14.6571 ± 0.0007 Å
• c: 22.5392 ± 0.0011 Å
• α: 90°
• β: 91.08 ± 0.002°
• γ: 90°
• Cell volume: 4442.6 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.03 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: 0.0773
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No