Information card for entry 7034078

Structure parameters

• Formula: C21 H49 N4 Na Zn
• Calculated formula: C21 H49 N4 Na Zn
• SMILES: [Na]12([N](C)(C)CC[N]1(C)C)[N]1(C(CCCC1(C)C)(C)C)[Zn]([N]2(C)C)C(C)(C)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: 15.4328 ± 0.0003 Å
• b: 18.1148 ± 0.0003 Å
• c: 18.7053 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5229.29 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No