Information card for entry 4131269

Structure parameters

• Formula: C114 H155 N19 O15 P2
• Calculated formula: C114 H180 N19 O15 P2
• 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: 22.803 ± 0.003 Å
• b: 25.336 ± 0.003 Å
• c: 20.96 ± 0.003 Å
• α: 90°
• β: 95.773 ± 0.003°
• γ: 90°
• Cell volume: 12048 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.296
• Residual factor for significantly intense reflections: 0.1384
• Weighted residual factors for significantly intense reflections: 0.2848
• Weighted residual factors for all reflections included in the refinement: 0.3686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No