Information card for entry 7161179

Structure parameters

• Chemical name: PTI Cl
• Formula: C37.79 H44.92 Cl F17.95 N11.9 O0.66 P3
• Calculated formula: C37.794 H44.921 Cl F17.95 N11.897 O0.659 P2.991
• Title of publication: Cationic Imidazolium Macrocycles Enable Array-based, Site-Selective Optical Detection of Peptide Phosphorylation
• Authors of publication: Garcia, Arman C.; Lian, Uriani; Fasihianifard, Parisa; He, Lin; Julian, Ryan R.; Carta, Veronica; Chang, Chia-en A.; Hooley, Richard James
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2026
• a: 16.0418 ± 0.0007 Å
• b: 24.9817 ± 0.0012 Å
• c: 25.6422 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10276.1 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0953
• Residual factor for significantly intense reflections: 0.0896
• Weighted residual factors for significantly intense reflections: 0.2142
• Weighted residual factors for all reflections included in the refinement: 0.2182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No