Information card for entry 7239660

Structure parameters

• Common name: cucurbit[6]uril/dopamine metastable complex
• Formula: C44 H75 Cl N25 O27.5
• Calculated formula: C44 H48 Cl N25 O27.5
• Title of publication: Solution-mediated and single-crystal to single-crystal transformations of cucurbit[6]uril host‒guest complexes with dopamine
• Authors of publication: Danylyuk, Oksana; Worzakowska, Marta; Osypiuk-Tomasik, Joanna; Sashuk, Volodymyr; Kedra-Krolik, Karolina
• Journal of publication: CrystEngComm
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 4
• Pages of publication: 634 - 638
• a: 12.6209 ± 0.0006 Å
• b: 15.82 ± 0.0004 Å
• c: 30.3571 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6061.2 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1136
• Residual factor for significantly intense reflections: 0.0947
• Weighted residual factors for significantly intense reflections: 0.257
• Weighted residual factors for all reflections included in the refinement: 0.282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No