Information card for entry 1568040

Structure parameters

• Formula: C156 H133.5 Cl4.5 F6 N13 O9
• Calculated formula: C156 H133.5 Cl4.5 F6 N13 O9
• Title of publication: Influence of the solvent in the self-assembly and binding properties of [1 + 1] tetra-imine bis-calix[4]pyrrole cages.
• Authors of publication: Mirabella, Chiara F. M.; Aragay, Gemma; Ballester, Pablo
• Journal of publication: Chemical science
• Year of publication: 2022
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 186 - 195
• a: 15.6935 ± 0.0012 Å
• b: 17.9065 ± 0.0014 Å
• c: 25.3093 ± 0.0016 Å
• α: 102.029 ± 0.006°
• β: 94.298 ± 0.006°
• γ: 105.192 ± 0.007°
• Cell volume: 6649.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.2282
• Residual factor for significantly intense reflections: 0.1279
• Weighted residual factors for significantly intense reflections: 0.2844
• Weighted residual factors for all reflections included in the refinement: 0.3425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No