Information card for entry 7117179

Structure parameters

• Formula: C58 H62 Cl4 N6 O12 Pd2
• Calculated formula: C58 H62 Cl4 N6 O12 Pd2
• SMILES: C(COc1c[n]2cc(c1)C#Cc1cccc(n1)C#Cc1cc(c[n](c1)[Pd]([n]1cc(cc(c1)C#Cc1nc(C#Cc3cc(c[n]([Pd]2(Cl)Cl)c3)OCCOCCOC)ccc1)OCCOCCOC)(Cl)Cl)OCCOCCOC)OCCOC
• 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: 13.8958 ± 0.0006 Å
• b: 21.0537 ± 0.0007 Å
• c: 11.1192 ± 0.0005 Å
• α: 90°
• β: 101.982 ± 0.004°
• γ: 90°
• Cell volume: 3182.1 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1589
• Weighted residual factors for all reflections included in the refinement: 0.1674
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No