Information card for entry 7252039

Structure parameters

• Formula: C98 H158 B N36 O54
• Calculated formula: C98 H110 B N36 O30
• Title of publication: Salt-Dependent Switching of Crystal Packing in Cucurbituril-Antidepressant Crystals
• Authors of publication: Jakubik, Natasza; Zaorska, Ewelina; Malinska, Maura
• Journal of publication: CrystEngComm
• Year of publication: 2026
• a: 34.9198 ± 0.0006 Å
• b: 12.5734 ± 0.0002 Å
• c: 27.4982 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12073.4 ± 0.4 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1005
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.2321
• Weighted residual factors for all reflections included in the refinement: 0.26
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No