Information card for entry 4116952

Structure parameters

• Common name: EM, 4-MeC6H4OME
• Formula: C180 H210 O29
• Calculated formula: C180 H192 O29
• 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: 16.864 ± 0.006 Å
• b: 18.652 ± 0.007 Å
• c: 16.034 ± 0.006 Å
• α: 104.587 ± 0.01°
• β: 117.934 ± 0.008°
• γ: 101.758 ± 0.01°
• Cell volume: 3995 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.2416
• Residual factor for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections: 0.5353
• Weighted residual factors for significantly intense reflections: 0.4402
• Goodness-of-fit parameter for all reflections: 1.04
• Goodness-of-fit parameter for significantly intense reflections: 1.164
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No