Information card for entry 4112687

Structure parameters

• Formula: C72 H84 K4 O4
• Calculated formula: C72 H84 K4 O4
• SMILES: [K]12[O]3([K]4[O]1([K]1[O]2([K]3[O]41C(=C)c1c(cc(cc1C)C)C)C(=C)c1c(cc(cc1C)C)C)C(=C)c1c(cc(cc1C)C)C)C(=C)c1c(cc(cc1C)C)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Ketone Deprotonation Mediated by Mono- and Heterobimetallic Alkali and Alkaline Earth Metal Amide Bases: Structural Characterization of Potassium, Calcium, and Mixed Potassium-Calcium Enolates
• Authors of publication: Xuyang He; Bruce C. Noll; Alicia Beatty; Robert E. Mulvey; Kenneth W. Henderson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 7444 - 7445
• a: 22.868 ± 0.004 Å
• b: 14.045 ± 0.003 Å
• c: 21.61 ± 0.004 Å
• α: 90°
• β: 105.937 ± 0.004°
• γ: 90°
• Cell volume: 6674 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1143
• Residual factor for significantly intense reflections: 0.0896
• Weighted residual factors for significantly intense reflections: 0.2071
• Weighted residual factors for all reflections included in the refinement: 0.2145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No