Information card for entry 7234536

Structure parameters

• Formula: C78 H86 Cl4 O16
• Calculated formula: C78 H86 Cl4 O16
• Title of publication: A comparative evaluation of calix[4]arene-1,3-crown-6 as a ligand for selected divalent cations of radiopharmaceutical interest
• Authors of publication: Bauer, David; Blumberg, Markus; Köckerling, Martin; Mamat, Constantin
• Journal of publication: RSC Advances
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 55
• Pages of publication: 32357
• a: 10.0307 ± 0.0003 Å
• b: 14.0336 ± 0.0005 Å
• c: 12.5626 ± 0.0004 Å
• α: 90°
• β: 100.105 ± 0.001°
• γ: 90°
• Cell volume: 1740.97 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No