Information card for entry 4072614

Structure parameters

• Formula: C80 H94 K2 O6 Zn2
• Calculated formula: C80 H94 K2 O6 Zn2
• SMILES: [Zn]123[O]([K]4[O]1(C(=C)c1c(cc(cc1C)C)C)[Zn]1([O]([K]([O]2C(=C)c2c(cc(cc2C)C)C)[O]31C(=C)c1c(cc(cc1C)C)C)C(=C)c1c(cc(cc1C)C)C)[O]4C(=C)c1c(cc(cc1C)C)C)C(=C)c1c(cc(cc1C)C)C.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Synthesis of Mixed Alkali-Metal−Zinc Enolate Complexes Derived from 2,4,6-Trimethylacetophenone: New Inverse Crown Structures
• Authors of publication: Baillie, Sharon E.; Hevia, Eva; Kennedy, Alan R.; Mulvey, Robert E.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 1
• Pages of publication: 204
• a: 11.0836 ± 0.0002 Å
• b: 20.0998 ± 0.0003 Å
• c: 16.3947 ± 0.0003 Å
• α: 90°
• β: 101.59 ± 0.001°
• γ: 90°
• Cell volume: 3577.91 ± 0.11 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No