Information card for entry 7251318

Structure parameters

• Formula: C73 H182 Cl F N44 O74
• Calculated formula: C73 H76 Cl F N44 O21
• Title of publication: Halogenated <i>N</i>-phenylpiperazine and 2-(piperazin-1-yl)pyrimidine as novel cucurbit[7]uril guests: experimental and computational insights into supramolecular binding.
• Authors of publication: Rincón, David A; Zaorska, Ewelina; Malinska, Maura
• Journal of publication: RSC advances
• Year of publication: 2025
• Journal volume: 15
• Journal issue: 53
• Pages of publication: 45555 - 45572
• a: 32.4607 ± 0.0006 Å
• b: 39.283 ± 0.0008 Å
• c: 20.2199 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 25783.5 ± 0.8 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1878
• Weighted residual factors for all reflections included in the refinement: 0.1994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No