Information card for entry 4116677

Structure parameters

• Common name: triacetylenic catenane
• Chemical name: [2]-{[Cyclobis-(pyromellitimide-hexa-2,4-diyne)]-[heptaoxadiyne- [13.8]-1,5-naphthalenophane]}catenane
• Formula: C68 H50 N4 O16 S
• Calculated formula: C68 H50 N4 O16 S
• Title of publication: Tandem Hetero-Catenation: Templating and Self-Assembly in the Mutual Closure of Two Different Interlocking Rings
• Authors of publication: Darren G. Hamilton; Neil Feeder; Luca Prodi; Simon J. Teat; William Clegg; Jeremy K. M. Sanders
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 1096 - 1097
• a: 13.599 ± 0.003 Å
• b: 36.902 ± 0.007 Å
• c: 12.546 ± 0.003 Å
• α: 90°
• β: 113.11 ± 0.03°
• γ: 90°
• Cell volume: 5791 ± 3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1036
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections: 0.1594
• Weighted residual factors for significantly intense reflections: 0.1387
• Goodness-of-fit parameter for all reflections: 0.915
• Goodness-of-fit parameter for significantly intense reflections: 1.11
• Diffraction radiation wavelength: 0.6879 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No