Information card for entry 7160660

Structure parameters

• Formula: C63 H63 Cl2 N9 O14 Zn
• Calculated formula: C63 H63 Cl2 N9 O14 Zn
• 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: 13.22765 ± 0.00011 Å
• b: 14.15549 ± 0.0001 Å
• c: 17.8287 ± 0.00014 Å
• α: 85.7263 ± 0.0006°
• β: 81.2491 ± 0.0007°
• γ: 86.7523 ± 0.0006°
• Cell volume: 3286.8 ± 0.04 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.059
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1439
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0269
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No