Information card for entry 1571738

Structure parameters

• Formula: C110 H73 F17 N9 O12
• Calculated formula: C104 H63.9996 F16.9998 N6 O12
• Title of publication: Molecular bowls for inclusion complexation of toxic anticancer drug methotrexate
• Authors of publication: Karmakar, Pratik; Finnegan, Tyler J.; Rostam, Darian C.; Taneja, Sagarika; Uçar, Sefa; Hansen, Alexandar L.; Moore, Curtis E.; Hadad, Christopher M.; Pratumyot, Kornkanya; Parquette, Jon R.; Badjić, Jovica D.
• Journal of publication: Chemical Science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 26
• Pages of publication: 10155 - 10163
• a: 25.207 ± 0.0012 Å
• b: 25.207 ± 0.0012 Å
• c: 14.984 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8245.2 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 159
• Hermann-Mauguin space group symbol: P 3 1 c
• Hall space group symbol: P 3 -2c
• Residual factor for all reflections: 0.2652
• Residual factor for significantly intense reflections: 0.1611
• Weighted residual factors for significantly intense reflections: 0.369
• Weighted residual factors for all reflections included in the refinement: 0.45
• Goodness-of-fit parameter for all reflections included in the refinement: 1.396
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No