Information card for entry 7044150

Structure parameters

• Chemical name: 5,6:11,12-di-o-phenylenetetracene di(tris(dimethoxyethane)sodium)
• Formula: C54 H62.5 Na2 O12
• Calculated formula: C54 H62.5 Na2 O12
• Title of publication: Bowl shaped deformation in a planar aromatic polycycle upon reduction. Li and Na separated dianions of the aromatic polycycle 5,6:11,12-di-o-phenylene-tetracene
• Authors of publication: Schneider, Joerg J.; Wombacher, Tobias; Goddard, Richard; Lehmann, Christian W.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 13.369 ± 0.003 Å
• b: 18.451 ± 0.004 Å
• c: 23.373 ± 0.005 Å
• α: 67.147 ± 0.004°
• β: 89.198 ± 0.004°
• γ: 88.091 ± 0.004°
• Cell volume: 5310 ± 2 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: 0.1401
• Residual factor for significantly intense reflections: 0.1004
• Weighted residual factors for significantly intense reflections: 0.2757
• Weighted residual factors for all reflections included in the refinement: 0.3029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No