Information card for entry 4067263

Structure parameters

• Formula: C54 H48 N2 O P2
• Calculated formula: C54 H48 N2 O P2
• SMILES: P(=Nc1c(cc(cc1C)C)C)(c1c2oc3c(c2ccc1)cccc3P(=Nc1c(cc(cc1C)C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Cationic Organomagnesium Complexes as Highly Active Initiators for the Ring-Opening Polymerization of ε-Caprolactone
• Authors of publication: Ireland, Benjamin J.; Wheaton, Craig A.; Hayes, Paul G.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 5
• Pages of publication: 1079
• a: 9.0464 ± 0.0006 Å
• b: 16.3859 ± 0.0011 Å
• c: 28.9463 ± 0.0019 Å
• α: 90°
• β: 95.491 ± 0.001°
• γ: 90°
• Cell volume: 4271.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.042
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No