Information card for entry 1543029

Structure parameters

• Chemical name: SL_ADA1
• Formula: C172 H164 B4 F16 N12 Pd2
• Calculated formula: C172 H164 B4 F16 N12 Pd2
• SMILES: [Pd]123[n]4cc(C#Cc5cc6C(=C7C8CC9CC7CC(C8)C9)c7cc(C#Cc8ccc[n]([Pd]([n]9cccc(c9)C#Cc9cc%10c(N(c%11c(C%10=C%10C%12CC%13CC%10CC(C%12)C%13)cc(C#Cc%10c[n]1ccc%10)cc%11)CCCCCC)cc9)([n]1cccc(c1)C#Cc1ccc9N(c%10ccc(C#Cc%11ccc[n]2c%11)cc%10C(c9c1)=C1C2CC9CC1CC(C2)C9)CCCCCC)[n]1cccc(c1)C#Cc1ccc2N(c9ccc(C#Cc%10ccc[n]3c%10)cc9C(c2c1)=C1C2CC3CC1CC(C2)C3)CCCCCC)c8)ccc7N(c6cc5)CCCCCC)ccc4.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Internal dynamics and guest binding of a sterically overcrowded host
• Authors of publication: Löffler, Susanne; Lübben, Jens; Wuttke, Axel; Mata, Ricardo A.; John, Michael; Dittrich, Birger; Clever, Guido H.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 4676
• a: 16.196 ± 0.003 Å
• b: 16.375 ± 0.003 Å
• c: 17.065 ± 0.003 Å
• α: 74.2 ± 0.03°
• β: 62.65 ± 0.03°
• γ: 71.79 ± 0.03°
• Cell volume: 3773.9 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.183
• Residual factor for significantly intense reflections: 0.1421
• Weighted residual factors for significantly intense reflections: 0.3421
• Weighted residual factors for all reflections included in the refinement: 0.3767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.28
• Diffraction radiation wavelength: 1 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No