Information card for entry 4067264

Structure parameters

• Formula: C105 H96 B2 N2 O2 P2
• Calculated formula: C105 H96 B2 N2 O2 P2
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c1(c2c(c3c(o2)c(ccc3)[P+](c2ccccc2)(Nc2c(cc(cc2C)C)C)c2ccccc2)ccc1)[P+](c1ccccc1)(Nc1c(cc(cc1C)C)C)c1ccccc1.C(=O)(C)C.[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: 17.2935 ± 0.0009 Å
• b: 20.5469 ± 0.0011 Å
• c: 23.7107 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8425.1 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No