Information card for entry 4120756

Structure parameters

• Formula: C52 H56 Li4 N4
• Calculated formula: C52 H56 Li4 N4
• SMILES: [N]1(CC2=Cc3ccccc3C=[C]342[Li]21[C]156C(=Cc7ccccc7C=1)C[N](C)(C)[Li]35[C]135=Cc7ccccc7C=C1C[N](C)(C)[Li]43[C]132=Cc2ccccc2C=C1C[N](C)(C)[Li]653)(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: 10.5381 ± 0.0001 Å
• b: 10.8025 ± 0.0002 Å
• c: 20.0558 ± 0.0003 Å
• α: 95.766 ± 0.0006°
• β: 96.1318 ± 0.0006°
• γ: 96.2745 ± 0.0006°
• Cell volume: 2241.88 ± 0.06 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: 0.0732
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No