Information card for entry 7034081

Structure parameters

• Formula: C21 H39 Li N2 Zn
• Calculated formula: C21 H39 Li N2 Zn
• SMILES: [Zn]12([Li]([N]51C(CCCC5(C)C)(C)C)([N](C)(C)CCc1ccccc1)[CH3]2)C
• Title of publication: Heterobimetallic metallation studies of N,N-dimethylphenylethylamine (DMPEA): benzylic C-H bond cleavage/dimethylamino capture or intact DMPEA complex.
• Authors of publication: Kennedy, Alan R.; Mulvey, Robert E.; Ramsay, Donna L.; Robertson, Stuart D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 12
• Pages of publication: 5875 - 5887
• a: 10.3686 ± 0.0002 Å
• b: 9.9831 ± 0.0002 Å
• c: 21.6606 ± 0.0004 Å
• α: 90°
• β: 100.177 ± 0.002°
• γ: 90°
• Cell volume: 2206.83 ± 0.07 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0537
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1565
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No