Information card for entry 4116954

Structure parameters

• Common name: PE, 4-MeC6H4OMe
• Formula: C164 H196 O26
• Calculated formula: C165 H172 O25
• 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: 15.48 ± 0.01 Å
• b: 17.349 ± 0.006 Å
• c: 14.551 ± 0.007 Å
• α: 113.69 ± 0.03°
• β: 93.69 ± 0.05°
• γ: 95.32 ± 0.05°
• Cell volume: 3541 ± 3 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: 0.2454
• Residual factor for significantly intense reflections: 0.1763
• Weighted residual factors for all reflections: 0.5102
• Weighted residual factors for significantly intense reflections: 0.436
• Goodness-of-fit parameter for all reflections: 1.049
• Goodness-of-fit parameter for significantly intense reflections: 1.16
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No