Information card for entry 1569831

Structure parameters

• Common name: tetramethoxy[12]cycloparaphenylene
• Formula: C78 H57 Cl3 O4
• Calculated formula: C78 H57 Cl3 O4
• 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: 57.683 ± 0.004 Å
• b: 12.1111 ± 0.0008 Å
• c: 50.915 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 35569 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.18
• Residual factor for significantly intense reflections: 0.1202
• Weighted residual factors for significantly intense reflections: 0.3064
• Weighted residual factors for all reflections included in the refinement: 0.3545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No