Information card for entry 4119046

Structure parameters

• Formula: C62.5 H84 N3 O3 P2 Y
• Calculated formula: C60 H78 N3 O3 P2 Y
• SMILES: [Y]1234(Oc5c(P(=[N]2CC[NH]3CC[N]4=P(c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)cc(cc5C(C)(C)C)C(C)(C)C)OC(C)(C)C
• Title of publication: Yttrium Phosphasalen Initiators for rac-Lactide Polymerization: Excellent Rates and High Iso-Selectivities
• Authors of publication: Clare Bakewell; Thi-Phuong-Anh Cao; Nicholas Long; Xavier F. Le Goff; Audrey Auffrant; Charlotte K. Williams
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 20577 - 20580
• a: 10.657 ± 0.001 Å
• b: 15.472 ± 0.001 Å
• c: 19.027 ± 0.001 Å
• α: 101.86 ± 0.001°
• β: 94.24 ± 0.001°
• γ: 104.373 ± 0.001°
• Cell volume: 2948.3 ± 0.4 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1231
• Residual factor for significantly intense reflections: 0.0839
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.1817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No