Information card for entry 4120757

Structure parameters

• Formula: C39 H43 Li2 N3
• Calculated formula: C39 H43 Li2 N3
• SMILES: [N]1(CC2=[C]3(c4ccccc4C=C2)[Li]21[N](CC1C=Cc4ccccc4[C]2=1[Li]3[N](Cc1ccc2ccccc2c1)(C)C)(C)C)(C)C
• Title of publication: Directed ortho-Lithiation: Observation of an Unexpected 1-Lithio to 3-Lithio Conversion of 1-Lithio-naphthyllithium Compounds with an ortho-Directing 2-(Dimethylamino)methyl Group
• Authors of publication: Johann T. B. H. Jastrzebski; Anne M. Arink; Henk Kleijn; Thijs W. Braam; Martin Lutz; Anthony L. Spek; Gerard van Koten
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 13371 - 13378
• a: 11.8142 ± 0.0007 Å
• b: 12.8038 ± 0.0007 Å
• c: 13.1046 ± 0.0007 Å
• α: 61.592 ± 0.003°
• β: 72.66 ± 0.002°
• γ: 81.328 ± 0.003°
• Cell volume: 1664.25 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0978
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No