Information card for entry 4112688

Structure parameters

• Formula: C22 H62 Ca K N3 O Si6
• Calculated formula: C22 H62 Ca K N3 O Si6
• SMILES: [Ca]1(N([Si](C)(C)C)[Si](C)(C)C)[N]([K]([N]1([Si](C)(C)C)[Si](C)(C)C)[O]1CCCC1)([Si](C)(C)C)[Si](C)(C)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: 11.4533 ± 0.0015 Å
• b: 17.285 ± 0.002 Å
• c: 19.218 ± 0.003 Å
• α: 90°
• β: 90.438 ± 0.002°
• γ: 90°
• Cell volume: 3804.5 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0676
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No