Information card for entry 7051643

Structure parameters

• Formula: C21 H24 F6 N6 O7 S2 Zn
• Calculated formula: C21 H24 F6 N6 O7 S2 Zn
• SMILES: c12cccc3C=[N]4N(C)c5cccc6C=[N](CCCCCN=C1)[Zn]4([n]23)([n]56)(OS(=O)(=O)C(F)(F)F)[OH2].C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Reversible constitutional switching between macrocycles and polymers induced by shape change in a dynamic covalent system
• Authors of publication: Ulrich, Sébastien; Buhler, Eric; Lehn, Jean-Marie
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 2
• Pages of publication: 271
• a: 25.117 ± 0.0004 Å
• b: 11.899 ± 0.0006 Å
• c: 9.302 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2780.1 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1665
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1379
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No