Information card for entry 7103199

Structure parameters

• Formula: C34 H31.2 N4 O7.6
• Calculated formula: C34 H28 N4 O6
• SMILES: c1ccccc1C#Cc1c2c(c(cc1)C#Cc1ccccc1)CN1C(=O)NC3(C1(C(=O)OCC)N(C2)C(=O)N3)C(=O)OCC
• Title of publication: Tetrameric molecular bowl assembled from glycoluril building blocks.
• Authors of publication: She, Neng-Fang; Meng, Xiang-Gao; Gao, Meng; Wu, An-Xin; Isaacs, Lyle
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 27
• Pages of publication: 3133 - 3135
• a: 27.2293 ± 0.0007 Å
• b: 27.2293 ± 0.0007 Å
• c: 8.7855 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6513.9 ± 0.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.1366
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.181
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No