Information card for entry 7056418

Structure parameters

• Formula: C28 H50 Ca2 Cl4 N16 O17
• Calculated formula: C28 H44 Ca2 Cl4 N16 O17
• Title of publication: Template-directed synthesis of cucurbituril analogues using propanediurea as building block
• Authors of publication: Shen, Yenan; Zou, Lei; Wang, Qiaochun
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 16
• Pages of publication: 7857 - 7860
• a: 14.953 ± 0.002 Å
• b: 13.6358 ± 0.0018 Å
• c: 11.0501 ± 0.0015 Å
• α: 90°
• β: 95.389 ± 0.002°
• γ: 90°
• Cell volume: 2243.1 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1923
• Weighted residual factors for all reflections included in the refinement: 0.2019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No