Information card for entry 4503000

Structure parameters

• Formula: C56 H62 Cl2 N28 O29
• Calculated formula: C56 H62 Cl2 N28 O28.758
• Title of publication: Solid-State Supramolecular Assemblies of Tryptophan and Tryptamine with Cucurbit[6]Uril
• Authors of publication: Danylyuk, Oksana; Fedin, Vladimir P.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 2
• Pages of publication: 550
• a: 27.1196 ± 0.0006 Å
• b: 16.1001 ± 0.0004 Å
• c: 34.3202 ± 0.0007 Å
• α: 90°
• β: 97.7838 ± 0.0007°
• γ: 90°
• Cell volume: 14847.1 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1317
• Residual factor for significantly intense reflections: 0.0964
• Weighted residual factors for significantly intense reflections: 0.2525
• Weighted residual factors for all reflections included in the refinement: 0.2867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No