Information card for entry 4023872

Structure parameters

• Formula: C49 H57 F12 N3 O14 P2
• Calculated formula: C49 H57 F12 N3 O14 P2
• Title of publication: High-Yielding, Regiospecific Synthesis of cis(4,4')-Di(carbomethoxybenzo)-30-crown-10, Its Conversion to a Pyridyl Cryptand and Strong Complexation of 2,2'- and 4,4'-Bipyridinium Derivatives
• Authors of publication: Adam M.-P. Pederson; Elizabeth M. Ward; Daniel V. Schoonover; Carla Slebodnick; Harry W. Gibson
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 9094 - 9101
• a: 11.5845 ± 0.0005 Å
• b: 12.4583 ± 0.0007 Å
• c: 20.496 ± 0.0011 Å
• α: 78.156 ± 0.005°
• β: 85.048 ± 0.004°
• γ: 63.555 ± 0.005°
• Cell volume: 2592.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1352
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1732
• Goodness-of-fit parameter for all reflections included in the refinement: 0.841
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No