Information card for entry 4121416

Structure parameters

• Formula: C113 H100 Cl2 N10 O12
• Calculated formula: C113 H100 Cl2 N10 O12
• Title of publication: Evaluation of Hydrogen-Bond Acceptors for Redox-Switchable Resorcin[4]arene Cavitands.
• Authors of publication: Pochorovski, Igor; Milić, Jovana; Kolarski, Dušan; Gropp, Cornelius; Schweizer, W. Bernd; Diederich, François
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 10
• Pages of publication: 3852 - 3858
• a: 18.289 ± 0.004 Å
• b: 31.753 ± 0.008 Å
• c: 19.041 ± 0.004 Å
• α: 90°
• β: 101.35 ± 0.008°
• γ: 90°
• Cell volume: 10841 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2317
• Residual factor for significantly intense reflections: 0.1655
• Weighted residual factors for significantly intense reflections: 0.3629
• Weighted residual factors for all reflections included in the refinement: 0.3819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.993
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No