Information card for entry 4070993

Structure parameters

• Formula: C66 H126 Ca4 N2 O6 Si4
• Calculated formula: C66 H126 Ca4 N2 O6 Si4
• SMILES: [Ca]123[O](/C(=C/C)C4CCCCC4)[Ca]4([O]1(C(=C\C)\C1CCCCC1)[Ca]1([O]([Ca]([N]([Si](C)(C)C)[Si](C)(C)C)([O]2C(=C\C)\C2CCCCC2)[O]31/C(=C/C)C1CCCCC1)C(=C\C)\C1CCCCC1)[O]4/C(=C/C)C1CCCCC1)[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: 14.9414 ± 0.0003 Å
• b: 13.7179 ± 0.0003 Å
• c: 18.2401 ± 0.0003 Å
• α: 90°
• β: 90.379 ± 0.001°
• γ: 90°
• Cell volume: 3738.49 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0457
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0726
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No