Information card for entry 4108251

Structure parameters

• Formula: C101 H139 Li3 N6 O14
• Calculated formula: C93 H123 Li3 N6 O12
• SMILES: [Li]1([O]2CCCC2)([O]=C2C(=C(N([C]N2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)O[Li]([O]=C2C(=C(N([C]N2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)O[Li]([O]=C2C(=C(O1)N([C]N2c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)C)([O]1CCCC1)[O]1CCCC1)C)([O]1CCCC1)[O]1CCCC1)C)[O]1CCCC1
• Title of publication: A Stable Anionic N-Heterocyclic Carbene and Its Zwitterionic Complexes
• Authors of publication: Vincent César; Noël Lugan; Guy Lavigne
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 11286 - 11287
• a: 17.493 ± 0.005 Å
• b: 21.431 ± 0.005 Å
• c: 26.96 ± 0.005 Å
• α: 90 ± 0.005°
• β: 97.401 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 10023 ± 4 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• 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: 0.2252
• Residual factor for significantly intense reflections: 0.1076
• Weighted residual factors for significantly intense reflections: 0.2784
• Weighted residual factors for all reflections included in the refinement: 0.3275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No