Information card for entry 4106678

Structure parameters

• Formula: C24 H49 N2 Na O3 Zn
• Calculated formula: C24 H49 N2 Na O3 Zn
• SMILES: C(C)(C)(C)[Zn]1[N](=CC=[N]1C(C)C)C(C)C.[O]1(CCCC1)[Na]([O]1CCCC1)[O]1CCCC1
• Title of publication: Main Group Multiple C-H/N-H Bond Activation of a Diamine and Isolation of A Molecular Dilithium Zincate Hydride: Experimental and DFT Evidence for Alkali Metal-Zinc Synergistic Effects
• Authors of publication: Ross Campbell; Daniel Cannon; Pablo García-Álvarez; Alan R. Kennedy; Robert E. Mulvey; Stuart D. Robertson; Jörg Saßmannshausen; Tell Tuttle
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 13706 - 13717
• a: 9.6661 ± 0.0003 Å
• b: 9.8248 ± 0.0005 Å
• c: 15.2836 ± 0.0007 Å
• α: 81.497 ± 0.004°
• β: 88.765 ± 0.003°
• γ: 84.978 ± 0.003°
• Cell volume: 1429.93 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.1701
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No