Information card for entry 7111959

Structure parameters

• Formula: C84 H136 Cl4 N4 O10
• Calculated formula: C84 H136 Cl4 N4 O10
• Title of publication: Halogen bonded analogues of deep cavity cavitands
• Authors of publication: N. Kodiah Beyeh; Mario Cetina; Kari Rissanen
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 1959
• a: 14.9721 ± 0.0004 Å
• b: 16.4049 ± 0.0005 Å
• c: 20.2775 ± 0.0005 Å
• α: 77.836 ± 0.001°
• β: 83.606 ± 0.002°
• γ: 63.836 ± 0.001°
• Cell volume: 4368.8 ± 0.2 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 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: 0.156
• Residual factor for significantly intense reflections: 0.1087
• Weighted residual factors for significantly intense reflections: 0.2918
• Weighted residual factors for all reflections included in the refinement: 0.3413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No