Information card for entry 4112689

Structure parameters

• Formula: C37 H47 Ca K O4
• Calculated formula: C37 H47 Ca K O4
• SMILES: [K+].[O-]C(=C)c1c(cc(cc1C)C)C.[Ca+2].[O-]C(=C)c1c(cc(cc1C)C)C.[O-]C(=C)c1c(cc(cc1C)C)C.O1CCCC1
• 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: 11.3419 ± 0.0013 Å
• b: 23.324 ± 0.003 Å
• c: 13.5278 ± 0.0016 Å
• α: 90°
• β: 96.34 ± 0.002°
• γ: 90°
• Cell volume: 3556.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0754
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1454
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No