Information card for entry 4126035

Structure parameters

• Formula: C35 H50 Li N2 O2 S3
• Calculated formula: C35 H50 Li N2 O2 S3
• SMILES: S=C1N(C2=[S][Li]([S]=C2N1c1c(cccc1C(C)C)C(C)C)([O]1CCCC1)[O]1CCCC1)c1c(cccc1C(C)C)C(C)C
• Title of publication: A Stable Anionic Dithiolene Radical.
• Authors of publication: Wang, Yuzhong; Hickox, Hunter P.; Xie, Yaoming; Wei, Pingrong; Blair, Soshawn A.; Johnson, Michael K.; Schaefer, 3rd, Henry F; Robinson, Gregory H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 20
• Pages of publication: 6859 - 6862
• a: 12.332 ± 0.002 Å
• b: 17.934 ± 0.003 Å
• c: 16.802 ± 0.003 Å
• α: 90°
• β: 101.457 ± 0.006°
• γ: 90°
• Cell volume: 3641.9 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No