Information card for entry 4079887

Structure parameters

• Chemical name: corannulene-(tris(dimethoxyethane)-lithium)
• Formula: C32 H40 Li O6
• Calculated formula: C32 H40 Li O6
• SMILES: [Li]123([O](C)CC[O]1C)([O](C)CC[O]2C)[O](C)CC[O]3C.c1cc2ccc3ccc4ccc5ccc1c1c2c3c4c51
• Title of publication: “Naked” Mono- and Dianions of Corannulene with Lithium Counterions
• Authors of publication: Spisak, Sarah N.; Zabula, Alexander V.; Ferguson, Michael V.; Filatov, Alexander S.; Petrukhina, Marina A.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 2
• Pages of publication: 538
• a: 10.9102 ± 0.0009 Å
• b: 13.9485 ± 0.0011 Å
• c: 19.4162 ± 0.0015 Å
• α: 90°
• β: 98.836 ± 0.001°
• γ: 90°
• Cell volume: 2919.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.1081
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.1783
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No