Information card for entry 1513723

Structure parameters

• Formula: C79.72 H78.59 F48 N14.86 P8
• Calculated formula: C79.73 H78.595 F48 N14.865 P8
• Title of publication: Topological isomerism in a chiral handcuff catenane
• Authors of publication: Hartlieb, Karel J.; Blackburn, Anthea K.; Schneebeli, Severin T.; Forgan, Ross S.; Sarjeant, Amy A.; Stern, Charlotte L.; Cao, Dennis; Stoddart, J. Fraser
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 90
• a: 16.6223 ± 0.0005 Å
• b: 22.9236 ± 0.0006 Å
• c: 29.6344 ± 0.0008 Å
• α: 71.154 ± 0.002°
• β: 78.075 ± 0.002°
• γ: 73.175 ± 0.002°
• Cell volume: 10149.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1562
• Residual factor for significantly intense reflections: 0.0983
• Weighted residual factors for significantly intense reflections: 0.2597
• Weighted residual factors for all reflections included in the refinement: 0.3027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No