Information card for entry 4110035

Structure parameters

• Formula: C43 H62 Li N3 O4 Zn
• Calculated formula: C43 H62 Li N3 O4 Zn
• SMILES: [Zn]12c3c(C(=O[Li]([O]=C(N(C(C)C)C(C)C)c4ccccc14)(O=C(N(C(C)C)C(C)C)c1c2cccc1)O1CCCC1)N(C(C)C)C(C)C)cccc3
• Title of publication: On the Kinetic and Thermodynamic Reactivity of Lithium Di(alkyl)amidozincate Bases in Directed Ortho Metalation
• Authors of publication: Yoshinori Kondo; James V. Morey; Jacqueline C. Morgan; Hiroshi Naka; Daisuke Nobuto; Paul R. Raithby; Masanobu Uchiyama; Andrew E. H. Wheatley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 12734 - 12738
• a: 14.0803 ± 0.0002 Å
• b: 11.6398 ± 0.0002 Å
• c: 26.2134 ± 0.0005 Å
• α: 90°
• β: 97.485 ± 0.001°
• γ: 90°
• Cell volume: 4259.56 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0891
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No