Information card for entry 7051633

Structure parameters

• Formula: C68 H81 F24 N11 O10 P4
• Calculated formula: C68 H81 F24 N11 O10 P4
• Title of publication: Proton ionizable 1H-1,2,4-triazole π-electron deficient cyclophanes as hosts and in [2]catenanes
• Authors of publication: Ramos, Susana; Alcalde, Ermitas; Fraser Stoddart, J.; P. White, Andrew J.; Williams, David J.; Pérez-García, Lluïsa
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 2
• Pages of publication: 300
• a: 13.5888 ± 0.0007 Å
• b: 14.73 ± 0.001 Å
• c: 22.343 ± 0.002 Å
• α: 71.118 ± 0.005°
• β: 74.753 ± 0.005°
• γ: 78.274 ± 0.005°
• Cell volume: 4048.3 ± 0.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for all reflections: 0.2082
• Weighted residual factors for significantly intense reflections: 0.1836
• Goodness-of-fit parameter for all reflections: 1.049
• Goodness-of-fit parameter for significantly intense reflections: 1.105
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No