Information card for entry 4067265

Structure parameters

• Formula: C82 H77 B Mg N2 O P2
• Calculated formula: C82 H77 B Mg N2 O P2
• SMILES: P1(=[N]([Mg]([N](=P(c2cccc3c4c(oc23)c1ccc4)(c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C)CCCC)c1c(cc(cc1C)C)C)(c1ccccc1)c1ccccc1.[B-](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: 17.563 ± 0.003 Å
• b: 21.636 ± 0.004 Å
• c: 19.826 ± 0.004 Å
• α: 90°
• β: 99.467 ± 0.002°
• γ: 90°
• Cell volume: 7431 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.1324
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.188
• Weighted residual factors for all reflections included in the refinement: 0.2121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No