Information card for entry 4037147

Structure parameters

• Formula: C30 H32 N8 O8
• Calculated formula: C30 H32 N8 O8
• SMILES: C1(=O)N2Cc3ccccc3CN3C(=O)N4C(N1CN1C(=O)N5C6CC1N(C(=O)N6Cc1ccccc1C5)C4)CC23.O=CO.O=CO
• Title of publication: Propanediurea-Based Molecular Clips Bind Halide Anions: An Insight into the Mechanism of Cucurbituril Formation.
• Authors of publication: Lizal, Tomas; Ustrnul, Lukas; Necas, Marek; Sindelar, Vladimir
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 19
• Pages of publication: 8906 - 8910
• a: 10.3127 ± 0.0007 Å
• b: 15.4821 ± 0.001 Å
• c: 17.4751 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2790.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 0.883
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No