Information card for entry 7251317

Structure parameters

• Formula: C50 H71 N32 Na3.5 O35
• Calculated formula: C50 H55 N32 Na3.5 O27
• 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: 28.9179 ± 0.0005 Å
• b: 26.6083 ± 0.0004 Å
• c: 10.629 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8178.5 ± 0.2 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 34
• Hermann-Mauguin space group symbol: P n n 2
• Hall space group symbol: P 2 -2n
• Residual factor for all reflections: 0.1735
• Residual factor for significantly intense reflections: 0.13
• Weighted residual factors for significantly intense reflections: 0.3398
• Weighted residual factors for all reflections included in the refinement: 0.3854
• Goodness-of-fit parameter for all reflections included in the refinement: 1.395
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No