Information card for entry 1542311

Structure parameters

• Formula: C45.5 H52.5 N6 O1.5 Zn
• Calculated formula: C45.5 H48.82 N6 O1.5 Zn
• SMILES: c12c(c(c3n1[Zn]14([OH]C)[n]5c(=C3c3ccc(N)cc3)c(c(c5C=c3n1c(c(c3CC)C)=C(c1[n]4c(=C2)c(c1C)CC)c1ccc(cc1)N)CC)C)C)CC.CO
• Title of publication: Catenation and encapsulation induce distinct reconstitutions within a dynamic library of mixed-ligand Zn4L6cages
• Authors of publication: Black, Samuel P.; Wood, Daniel M.; Schwarz, Felix B.; Ronson, Tanya K.; Holstein, Julian J.; Stefankiewicz, Artur R.; Schalley, Christoph A.; Sanders, Jeremy. K. M.; Nitschke, Jonathan R.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 2614
• a: 8.3889 ± 0.0004 Å
• b: 21.3112 ± 0.001 Å
• c: 11.195 ± 0.0006 Å
• α: 90°
• β: 93.127 ± 0.003°
• γ: 90°
• Cell volume: 1998.43 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0901
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1629
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No