Information card for entry 4131270

Structure parameters

• Formula: C98 H134 N18 O28 P4
• Calculated formula: C97.78 H133.84 N18 O27.626 P4
• Title of publication: A Bis-calix[4]pyrrole Enzyme Mimic That Constrains Two Oxoanions in Close Proximity.
• Authors of publication: He, Qing; Kelliher, Michael; Bähring, Steffen; Lynch, Vincent M.; Sessler, Jonathan L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 21
• Pages of publication: 7140 - 7143
• a: 15.0606 ± 0.0006 Å
• b: 18.5209 ± 0.0007 Å
• c: 20.3176 ± 0.001 Å
• α: 90°
• β: 96.226 ± 0.004°
• γ: 90°
• Cell volume: 5633.9 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.1753
• Residual factor for significantly intense reflections: 0.1393
• Weighted residual factors for significantly intense reflections: 0.3719
• Weighted residual factors for all reflections included in the refinement: 0.4136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.379
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No