Information card for entry 4129603

Structure parameters

• Formula: C54 H58 F24 Fe N8 P4
• Calculated formula: C54 H58 F24 Fe N8 P4
• 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: 26.65 ± 0.002 Å
• b: 26.65 ± 0.002 Å
• c: 9.8528 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6997.7 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 6
• Space group number: 138
• Hermann-Mauguin space group symbol: P 42/n c m :2
• Hall space group symbol: -P 4ac 2ac
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.101
• Weighted residual factors for significantly intense reflections: 0.2405
• Weighted residual factors for all reflections included in the refinement: 0.248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No