Information card for entry 1543026

Structure parameters

• Chemical name: SL_127
• Formula: C176.5 H153.4 B2 F8 N12 O8 Pd2 S2
• Calculated formula: C176.575 H153.524 B2 F8 N12 O8 Pd2 S2
• SMILES: [Pd]123[n]4cccc(c4)C#Cc4ccc5N(c6ccc(C#Cc7ccc[n]([Pd]([n]8cccc(c8)C#Cc8cc9c(N(c%10c(C9=C9C%11CC%12CC9CC(C%11)C%12)cc(C#Cc9ccc[n]1c9)cc%10)CCCCCC)cc8)([n]1cccc(c1)C#Cc1cc8c(N(c9ccc(C#Cc%10ccc[n]2c%10)cc9C8=C2C8CC9CC2CC(C8)C9)CCCCCC)cc1)[n]1cccc(c1)C#Cc1cc2c(N(c8c(C2=C2C9CC%10CC2CC(C9)C%10)cc(C#Cc2ccc[n]3c2)cc8)CCCCCC)cc1)c7)cc6C(c5c4)=C1C2CC3CC1CC(C2)C3)CCCCCC.S(=O)(=O)([O-])c1cc2c(c(O)c1)c(O)cc(S(=O)(=O)[O-])c2.[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: 19.202 ± 0.004 Å
• b: 20.734 ± 0.004 Å
• c: 24.321 ± 0.005 Å
• α: 93.96 ± 0.03°
• β: 108.19 ± 0.03°
• γ: 96.25 ± 0.03°
• Cell volume: 9090 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1254
• Residual factor for significantly intense reflections: 0.1071
• Weighted residual factors for significantly intense reflections: 0.3096
• Weighted residual factors for all reflections included in the refinement: 0.3285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.388
• Diffraction radiation wavelength: 0.97896 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No