Information card for entry 7117180

Structure parameters

• Formula: C126 H150 N16 O38 Pd2 S4
• Calculated formula: C126 H150 N16 O38 Pd2 S4
• SMILES: c1c2C#Cc3cc(c[n](c3)[Pd]34[n]5cc(C#Cc6nc(C#Cc7c[n](cc(c7)OCCO)[Pd]([n]7cc(C#Cc(n2)cc1)cc(OCCOCCOC)c7)([n]1cc(C#Cc2cccc(n2)C#Cc2c[n]3cc(OCCOCCOC)c2)cc(c1)OCCOCCOC)[n]1cc(C#Cc2nc(C#Cc3c[n]4cc(c3)OCCO)ccc2)cc(OCCOCCOC)c1)ccc6)cc(c5)OCCOCCOC)OCCOCCOC.CS(=O)(=O)[O-].CS(=O)(=O)[O-].C(=O)N(C)C.C(=O)N(C)C.CS(=O)(=O)[O-].CS(=O)(=O)[O-].C(=O)N(C)C.C(=O)N(C)C
• Title of publication: Chloride triggered reversible switching from a metallosupramolecular [Pd2L4]^4+^ cage to a [Pd2L2Cl4] metallo-macrocycle with release of endo- and exo-hedrally bound guests
• Authors of publication: Dan Preston; Alyssa Fox-Charles; Warrick K. C. Lo; James D. Crowley
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 9042
• a: 13.099 Å
• b: 17.179 Å
• c: 32.25 ± 0.001 Å
• α: 90°
• β: 91.566 ± 0.002°
• γ: 90°
• Cell volume: 7254.4 ± 0.2 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 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: 0.1201
• Residual factor for significantly intense reflections: 0.1103
• Weighted residual factors for significantly intense reflections: 0.3733
• Weighted residual factors for all reflections included in the refinement: 0.3871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.86
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No