Information card for entry 4116955

Structure parameters

• Common name: PE, 2-(MeO)C6H4OMe
• Formula: C204 H246 O38
• Calculated formula: C204 H210 O38
• Title of publication: Correlations of Structure with Binding Ability Involving Nine Hemicarcerand Hosts and Twenty-Four Guests1
• Authors of publication: Roger C. Helgeson; Carolyn B. Knobler; Donald J. Cram
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 3229 - 3244
• a: 17.288 ± 0.018 Å
• b: 18.419 ± 0.017 Å
• c: 16.74 ± 0.014 Å
• α: 91.25 ± 0.08°
• β: 117.04 ± 0.06°
• γ: 69.95 ± 0.07°
• Cell volume: 4402 ± 8 ų
• Cell temperature: 175 ± 2 K
• Ambient diffraction temperature: 175 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1884
• Residual factor for significantly intense reflections: 0.1582
• Weighted residual factors for all reflections: 0.4386
• Weighted residual factors for significantly intense reflections: 0.3969
• Goodness-of-fit parameter for all reflections: 1.047
• Goodness-of-fit parameter for significantly intense reflections: 1.086
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No