Information card for entry 7044148

Structure parameters

• Chemical name: Di(tri(dimethoxyethane)lithium)-5,6:11,12-di-o-phenylenetetracene
• Formula: C54 H76 Li2 O12
• Calculated formula: C54 H76 Li2 O12
• SMILES: c12c3c(c4c5c1c(c1ccccc21)c1c(c5c2ccccc42)cccc1)cccc3.C1C[O](C)[Li]23([O]1C)([O](CC[O]2C)C)[O](CC[O]3C)C.C1C[O](C)[Li]23([O]1C)([O](CC[O]2C)C)[O](CC[O]3C)C
• 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: 13.489 ± 0.003 Å
• b: 18.283 ± 0.005 Å
• c: 22.941 ± 0.006 Å
• α: 66.815 ± 0.004°
• β: 89.408 ± 0.004°
• γ: 88.24 ± 0.005°
• Cell volume: 5198 ± 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: 0.1384
• Residual factor for significantly intense reflections: 0.1057
• Weighted residual factors for significantly intense reflections: 0.3139
• Weighted residual factors for all reflections included in the refinement: 0.3375
• Goodness-of-fit parameter for all reflections included in the refinement: 1.432
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No