Information card for entry 1569828

Structure parameters

• Common name: dodecamethoxy[12]cycloparaphenylene
• Formula: C90 H84 O14
• Calculated formula: C90 H84 O14
• Title of publication: Synthesis and metalation of polycatechol nanohoops derived from fluorocycloparaphenylenes.
• Authors of publication: Kamin, Ashlyn A.; Clayton, Tara D.; Otteson, Claire E.; Gannon, Paige M.; Krajewski, Sebastian; Kaminsky, Werner; Jasti, Ramesh; Xiao, Dianne J.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 36
• Pages of publication: 9724 - 9732
• a: 20.514 ± 0.003 Å
• b: 9.4966 ± 0.0013 Å
• c: 39.416 ± 0.006 Å
• α: 90°
• β: 104.097 ± 0.005°
• γ: 90°
• Cell volume: 7447.5 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.1445
• Residual factor for significantly intense reflections: 0.1274
• Weighted residual factors for significantly intense reflections: 0.2752
• Weighted residual factors for all reflections included in the refinement: 0.282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7288 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No