Information card for entry 7117969

Structure parameters

• Formula: C79.8 H95.6 Cl2.8 N4 O15.2
• Calculated formula: C79.8 H95.6 Cl2.8 N4 O15.2
• Title of publication: Bis-urea macrocycles with a deep cavity
• Authors of publication: Guobao Huang; Zhenfeng He; Chen-Xi Cai; Fangfang Pan; Dingqiao Yang; Kari Rissanen; Wei Jiang
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 15490
• a: 12.4884 ± 0.0007 Å
• b: 17.1551 ± 0.0009 Å
• c: 17.3844 ± 0.0008 Å
• α: 90°
• β: 96.545 ± 0.004°
• γ: 90°
• Cell volume: 3700.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1186
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.1857
• Weighted residual factors for all reflections included in the refinement: 0.2193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No