Information card for entry 7158495

Structure parameters

• Formula: C45 H39 Cl3 I4 N14 O4
• Calculated formula: C45 H39 Cl3 I4 N14 O4
• Title of publication: Tetradentate halogen bonding macrocyclic anion receptor inspired by the "Texas-sized" molecular box.
• Authors of publication: Zhao, Tian; Lynch, Vincent M.; Sessler, Jonathan L.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 5
• Pages of publication: 980 - 983
• a: 13.4032 ± 0.0003 Å
• b: 13.4811 ± 0.0006 Å
• c: 19.0017 ± 0.0003 Å
• α: 97.062 ± 0.002°
• β: 100.428 ± 0.0018°
• γ: 115.9 ± 0.003°
• Cell volume: 2957.3 ± 0.18 ų
• Cell temperature: 100.02 ± 0.14 K
• Ambient diffraction temperature: 100.02 ± 0.14 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: 0.0788
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for significantly intense reflections: 0.2102
• Weighted residual factors for all reflections included in the refinement: 0.225
• Goodness-of-fit parameter for all reflections included in the refinement: 0.908
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No