Information card for entry 4133480

Structure parameters

• Formula: C146 H192 Li2 O16
• Calculated formula: C146 H192 Li2 O16
• SMILES: c12ccccc1c(c1c(c2c2c(cc(cc2C)C)C)cc2c(c1)C(=C1C=C3Oc4cc5c(c(c6c(cccc6)c5c5c(cc(cc5C)C)C)c5c(cc(cc5C)C)C)cc4C(=C3C=C1O2)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Extended Bis(anthraoxa)quinodimethanes with Nine and Ten Consecutively Fused Six-Membered Rings: Neutral Diradicaloids and Charged Diradical Dianions/Dications.
• Authors of publication: Dong, Shaoqiang; Gopalakrishna, Tullimilli Y.; Han, Yi; Phan, Hoa; Tao, Tao; Ni, Yong; Liu, Gang; Chi, Chunyan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 1
• Pages of publication: 62 - 66
• a: 13.2397 ± 0.0004 Å
• b: 30.39 ± 0.0009 Å
• c: 15.9976 ± 0.0004 Å
• α: 90°
• β: 105.737 ± 0.001°
• γ: 90°
• Cell volume: 6195.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.057
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No