Information card for entry 7107320

Structure parameters

• Common name: MRC I 065A1
• Formula: C44 H63 I N2 O P Si4 Y
• Calculated formula: C44 H63 I N2 O P Si4 Y
• SMILES: [Y](I)(OC(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C
• Title of publication: Wittig-Olefination via an Yttrium-Coordinated Betaine
• Authors of publication: Mark R. Crimmin; Andrew J. P. White
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 1745
• a: 12.575 ± 0.0004 Å
• b: 24.999 ± 0.0007 Å
• c: 15.7491 ± 0.0004 Å
• α: 90°
• β: 91.687 ± 0.003°
• γ: 90°
• Cell volume: 4948.8 ± 0.2 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 8
• 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: 0.0653
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No