Information card for entry 4079890

Structure parameters

• Chemical name: corannulene-bis(bis(bis(2-methoxyethyl) ether)-lithium))
• Formula: C44 H66 Li2 O12
• Calculated formula: C44 H66 Li2 O12
• SMILES: [Li]1234([O](C)CC[O]1CC[O]2C)[O](C)CC[O]3CC[O]4C.[Li]1234([O](C)CC[O]1CC[O]2C)[O](C)CC[O]3CC[O]4C.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: 14.032 ± 0.004 Å
• b: 19.217 ± 0.006 Å
• c: 16.592 ± 0.005 Å
• α: 90°
• β: 101.547 ± 0.005°
• γ: 90°
• Cell volume: 4384 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0972
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No