Information card for entry 4070990

Structure parameters

• Formula: C40 H86 Ca2 N2 O4 Si4
• Calculated formula: C40 H86 Ca2 N2 O4 Si4
• SMILES: [Ca]1([N]([Si](C)(C)C)[Si](C)(C)C)([O](C2=CCCC[C@@H]2C(C)(C)C)[Ca]([N]([Si](C)(C)C)[Si](C)(C)C)([O]1C1=CCCC[C@H]1C(C)(C)C)[O]1CCCC1)[O]1CCCC1
• 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: 9.857 ± 0.004 Å
• b: 19.686 ± 0.007 Å
• c: 13.933 ± 0.006 Å
• α: 90°
• β: 109.45 ± 0.02°
• γ: 90°
• Cell volume: 2549.3 ± 1.8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No