Information card for entry 4129602

Structure parameters

• Formula: C52 H60 Cl4 F24 N8 O4 P4 Pd2 S4
• Calculated formula: C52 H60 Cl4 F24 N8 O4 P4 Pd2 S4
• Title of publication: Allosteric Modulation of Substrate Binding within a Tetracationic Molecular Receptor.
• Authors of publication: Henkelis, James J.; Blackburn, Anthea K.; Dale, Edward J.; Vermeulen, Nicolaas A.; Nassar, Majed S.; Stoddart, J. Fraser
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 41
• Pages of publication: 13252 - 13255
• a: 8.8489 ± 0.0007 Å
• b: 14.241 ± 0.0011 Å
• c: 18.2764 ± 0.0014 Å
• α: 89.642 ± 0.004°
• β: 87.887 ± 0.004°
• γ: 78.405 ± 0.004°
• Cell volume: 2254.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.06 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1721
• Weighted residual factors for all reflections included in the refinement: 0.1781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No