Information card for entry 4038003

Structure parameters

• Formula: C104 H76 B2 F8 N4 Pd
• Calculated formula: C104 H76 B2 F8 N4 Pd
• SMILES: [B](F)(F)(F)[F-].c1ccc(c[n]1[Pd]([n]1cccc(c1)C#CC(c1ccccc1)(c1ccccc1)c1ccccc1)([n]1cccc(c1)C#CC(c1ccccc1)(c1ccccc1)c1ccccc1)[n]1cccc(c1)C#CC(c1ccccc1)(c1ccccc1)c1ccccc1)C#CC(c1ccccc1)(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Controlling Molecular Organization by Using Phenyl Embraces of Multiple Trityl Groups.
• Authors of publication: Duong, Adam; Levesque, Alexandre; Homand, Clara; Maris, Thierry; Wuest, James D.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 14.6049 ± 0.0008 Å
• b: 15.0018 ± 0.0008 Å
• c: 19.0646 ± 0.0011 Å
• α: 90°
• β: 94.308 ± 0.003°
• γ: 90°
• Cell volume: 4165.2 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.067
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No