Information card for entry 4122290

Structure parameters

• Formula: C98 H115 F36 N13 P6
• Calculated formula: C84 H66 F36 N6 P6
• Title of publication: ExCage
• Authors of publication: Dale, Edward J.; Vermeulen, Nicolaas A.; Thomas, Andy A.; Barnes, Jonathan C.; Juríček, Michal; Blackburn, Anthea K.; Strutt, Nathan L.; Sarjeant, Amy A.; Stern, Charlotte L.; Denmark, Scott E.; Stoddart, J. Fraser
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 30
• Pages of publication: 10669
• a: 18.2677 ± 0.0008 Å
• b: 30.7383 ± 0.0012 Å
• c: 21.5011 ± 0.0009 Å
• α: 90°
• β: 111.192 ± 0.002°
• γ: 90°
• Cell volume: 11256.8 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 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: 0.1048
• Residual factor for significantly intense reflections: 0.0933
• Weighted residual factors for significantly intense reflections: 0.2456
• Weighted residual factors for all reflections included in the refinement: 0.2529
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No