Information card for entry 4070991

Structure parameters

• Formula: C57 H129 Ca3 N3 O9 Si6
• Calculated formula: C57 H129 Ca3 N3 O9 Si6
• SMILES: [Ca]12([O]([Ca]([O]3CCCC3)([O]1C(=C\C)/CC)([O]1CCCC1)([O]2C(=C\C)/CC)[O]1CCCC1)C(=C\C)/CC)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.[Ca](N([Si](C)(C)C)[Si](C)(C)C)(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C
• Title of publication: Regio- and Stereoselective Enolizations Using Calcium Bis(hexamethyldisilazide) as a Base: Synthetic, Solid-State, and Solution Studies
• Authors of publication: He, Xuyang; Hurley, Erin; Noll, Bruce C.; Henderson, Kenneth W.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 13
• Pages of publication: 3094
• a: 17.8268 ± 0.0001 Å
• b: 17.8268 ± 0.0001 Å
• c: 20.7329 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5706.07 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No