Information card for entry 7121884

Structure parameters

• Formula: C76 H104 K2 O16
• Calculated formula: C76 H104 K2 O16
• Title of publication: Highly strained [6]cycloparaphenylene: crystallization of an unsolvated polymorph and the first mono- and dianions.
• Authors of publication: Spisak, Sarah N.; Wei, Zheng; Darzi, Evan; Jasti, Ramesh; Petrukhina, Marina A.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 56
• Pages of publication: 7818 - 7821
• a: 10.1496 ± 0.0002 Å
• b: 23.2584 ± 0.0006 Å
• c: 15.4171 ± 0.0004 Å
• α: 90°
• β: 98.784 ± 0.001°
• γ: 90°
• Cell volume: 3596.73 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0558
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.0983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No