Information card for entry 4038010

Structure parameters

• Formula: C122 H100 B2 F8 N4 Pd
• Calculated formula: C122 H100 B2 F8 N4 Pd
• SMILES: [B](F)(F)(F)[F-].C(c1ccccc1)(C#Cc1ccc[n]([Pd]([n]2cccc(c2)C#CC(c2ccccc2)(c2ccccc2)c2ccccc2)([n]2cccc(c2)C#CC(c2ccccc2)(c2ccccc2)c2ccccc2)[n]2cccc(c2)C#CC(c2ccccc2)(c2ccccc2)c2ccccc2)c1)(c1ccccc1)c1ccccc1.c1(cc(cc(c1)C)C)C.[B](F)(F)(F)[F-].c1(cc(cc(c1)C)C)C
• 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: 8.8451 ± 0.0003 Å
• b: 14.3073 ± 0.0005 Å
• c: 19.328 ± 0.0006 Å
• α: 89.035 ± 0.002°
• β: 83.191 ± 0.002°
• γ: 87.639 ± 0.002°
• Cell volume: 2426.46 ± 0.14 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No