Information card for entry 7046622

Structure parameters

• Chemical name: (5,6:11,12-di-o-phenylenetetracene)-di(potassium-di(benzo-15-crown-5))
• Formula: C94 H112 K2 O22
• Calculated formula: C94 H112 K2 O22
• Title of publication: Complete charge separation provoked by full cation encapsulation in the radical mono- and di-anions of 5,6:11,12-di-o-phenylene-tetracene.
• Authors of publication: Wombacher, Tobias; Goddard, Richard; Lehmann, Christian W.; Schneider, Jörg J
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 32
• Pages of publication: 10874 - 10883
• a: 12.746 ± 0.007 Å
• b: 13.528 ± 0.003 Å
• c: 13.986 ± 0.004 Å
• α: 117.713 ± 0.004°
• β: 94.525 ± 0.006°
• γ: 96.238 ± 0.005°
• Cell volume: 2099.2 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0753
• Residual factor for significantly intense reflections: 0.0564
• Weighted residual factors for significantly intense reflections: 0.1547
• Weighted residual factors for all reflections included in the refinement: 0.1706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No