Information card for entry 4125772

Structure parameters

• Formula: C150 H110 B6 F24 N26 O6 Pd3
• Calculated formula: C150 H110 B6 F24 N26 O6 Pd3
• SMILES: [B](F)(F)(F)[F-].c1c2ccc[n]1[Pd]13[n]4cccc(C#Cc5nc(C#Cc6cc7C#Cc8nc(C#Cc9c[n](ccc9)[Pd]9%10[n]%11cccc(C#Cc%12nc(C#Cc%13cc(C#Cc%14nc(C#C2)ccc%14)c[n](c%13)[Pd]([n]2cc(C#Cc%13nc(C#Cc%14c[n]1ccc%14)ccc%13)cc(c2)C#Cc1cccc(C#Cc2ccc[n]%10c2)n1)([n](c7)c6)[n]1cc(C#Cc2cccc(C#Cc6c[n]9ccc6)n2)cc(c1)C#Cc1cccc(C#Cc2ccc[n]3c2)n1)ccc%12)c%11)ccc8)ccc5)c4.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].CN(C)C=O.CN(C=O)C.CN(C=O)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].CN(C)C=O.CN(C=O)C.CN(C=O)C
• Title of publication: Multicavity [PdnL4](2n+) Cages with Controlled Segregated Binding of Different Guests.
• Authors of publication: Preston, Dan; Lewis, James E. M.; Crowley, James D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 6
• Pages of publication: 2379 - 2386
• a: 15.283 ± 0.0006 Å
• b: 17.2358 ± 0.0005 Å
• c: 21.6574 ± 0.0007 Å
• α: 81.538 ± 0.002°
• β: 81.795 ± 0.003°
• γ: 72.385 ± 0.003°
• Cell volume: 5348.9 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.1206
• Residual factor for significantly intense reflections: 0.0974
• Weighted residual factors for significantly intense reflections: 0.251
• Weighted residual factors for all reflections included in the refinement: 0.2651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.415
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No