Information card for entry 7135237

Structure parameters

• Formula: C460 H476 N40 O45
• Calculated formula: C460 H476 N40 O45
• Title of publication: Reducing rotatable bonds in one substrate accelerates a bimolecular Diels-Alder reaction in a bis-calix[4]pyrrole cage.
• Authors of publication: Huang, Jiaming; Martínez-Belmonte, Marta; Ballester, Pablo
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• a: 17.8141 ± 0.0008 Å
• b: 20.6055 ± 0.0009 Å
• c: 28.5357 ± 0.0012 Å
• α: 98.149 ± 0.004°
• β: 104.186 ± 0.004°
• γ: 104.628 ± 0.004°
• Cell volume: 9591.7 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3433
• Residual factor for significantly intense reflections: 0.1199
• Weighted residual factors for significantly intense reflections: 0.2831
• Weighted residual factors for all reflections included in the refinement: 0.3959
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No