Information card for entry 7117968

Structure parameters

• Formula: C74 H82 Cl6 N4 O12
• Calculated formula: C74 H82 Cl6 N4 O12
• 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: 11.992 ± 0.004 Å
• b: 12.642 ± 0.005 Å
• c: 13.39 ± 0.004 Å
• α: 78.03 ± 0.03°
• β: 69.89 ± 0.03°
• γ: 65.52 ± 0.03°
• Cell volume: 1729.8 ± 1.1 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.3169
• Residual factor for significantly intense reflections: 0.111
• Weighted residual factors for significantly intense reflections: 0.2243
• Weighted residual factors for all reflections included in the refinement: 0.3446
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No