Information card for entry 7112560

Structure parameters

• Formula: C16 H28 Li N3
• Calculated formula: C16 H28 Li N3
• SMILES: [Li]12([N]3(C)Cc4ccccc4C2C3)[N](C)(C)CC[N]1(C)C
• Title of publication: Direct benzylic metalation of a phenethylamine derivative: potassium as the key to both generation and stabilization of a labile anion.
• Authors of publication: Unkelbach, Christian; Rosenbaum, Hannah S.; Strohmann, Carsten
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2012
• Journal volume: 48
• Journal issue: 86
• Pages of publication: 10612 - 10614
• a: 11.9709 ± 0.0007 Å
• b: 8.4897 ± 0.0005 Å
• c: 16.7872 ± 0.0011 Å
• α: 90°
• β: 104.66 ± 0.006°
• γ: 90°
• Cell volume: 1650.53 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0831
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No