Information card for entry 7160658

Structure parameters

• Formula: C142 H158 Cl0.5 N27 O21 Zn2
• Calculated formula: C182 H246 Cl3 N13 O28 Zn2
• Title of publication: Interplay between molecular recognition and acid-base reactivity in tailored metal-based calix[6]arene receptors.
• Authors of publication: Lepeintre, Martin; Višnjevac, Aleksandar; Jabin, Ivan; Colasson, Benoit
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 35
• Pages of publication: 8012 - 8022
• a: 16.4168 ± 0.0007 Å
• b: 24.6211 ± 0.0009 Å
• c: 25.3326 ± 0.0006 Å
• α: 98.772 ± 0.002°
• β: 93.648 ± 0.003°
• γ: 97.939 ± 0.003°
• Cell volume: 9985.1 ± 0.6 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.136
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.1971
• Weighted residual factors for all reflections included in the refinement: 0.2321
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No